 Entering Gaussian System, Link 0=g09
 Input=val_RS_Trans_Neu_CuCl_3.com
 Output=val_RS_Trans_Neu_CuCl_3.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-27602.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     27604.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 6-Aug-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Fri Aug  6 10:18:37 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -----------------------
 Val_RS_Trans_Neu_CuCl_3
 -----------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.79415   0.14672   0.08386 
 C                    -3.98529  -0.75733   0.4644 
 C                    -5.2565   -0.42485  -0.30922 
 H                    -5.49119   0.63359  -0.24314 
 H                    -6.08952  -0.97719   0.11398 
 H                    -5.1736   -0.69125  -1.35583 
 C                    -3.65003  -2.24351   0.38434 
 H                    -2.76047  -2.5041    0.95167 
 H                    -3.49947  -2.55944  -0.6439 
 H                    -4.46944  -2.82652   0.79101 
 C                    -2.09645  -0.18964  -1.21832 
 O                    -0.89519  -0.20086  -1.33721 
 N                    -1.76929   0.20062   1.14239 
 H                    -2.0794    0.83014   1.86639 
 H                    -1.6698   -0.7057    1.57775 
 Cu                    0.06237   0.7485    0.47921 
 H                     4.45252  -0.21747   0.8852 
 H                     4.41843   1.86538  -0.44944 
 H                     4.4679    0.9298   -1.9405 
 C                     4.74955   0.9318   -0.89013 
 C                     4.20347  -0.30031  -0.17126 
 H                     4.66013  -1.63526  -1.80759 
 C                     4.87186  -1.54853  -0.74432 
 H                     4.5509   -2.45814  -0.257 
 O                     2.58677  -2.40272   0.9713 
 C                     2.66504  -0.37141  -0.29256 
 H                     5.83285   0.92135  -0.83991 
 N                     1.97393   0.92425  -0.16853 
 C                     1.97275  -1.29702   0.68766 
 O                     0.88197  -1.02761   1.15339 
 H                     2.05565  -2.93851   1.56717 
 H                     5.94738  -1.46615  -0.6278 
 Cl                   -0.40723   2.98337   0.38471 
 H                    -4.17575  -0.51182   1.50697 
 H                    -3.1595    1.16105  -0.05241 
 O                    -2.90809  -0.41948  -2.21704 
 H                    -2.40418  -0.58384  -3.01796 
 H                     2.41484  -0.77117  -1.27366 
 H                     2.44237   1.51154   0.50659 
 H                     2.00569   1.42556  -1.04206 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     40 NQM=       40 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          35           1           1          16           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  34.9688527   1.0078250   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           3           1           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.8218740   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000  17.0000000   1.0000000   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Fri Aug  6 10:18:38 2021, MaxMem=  4294967296 cpu:         4.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.543          calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5151         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.4744         calculate D2E/DX2 analytically  !
 ! R4    R(1,35)                 1.0867         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5248         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.5256         calculate D2E/DX2 analytically  !
 ! R7    R(2,34)                 1.0879         calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.0862         calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0854         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0832         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0868         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.0862         calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0848         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.2072         calculate D2E/DX2 analytically  !
 ! R15   R(11,36)                1.3073         calculate D2E/DX2 analytically  !
 ! R16   R(13,14)                1.0083         calculate D2E/DX2 analytically  !
 ! R17   R(13,15)                1.0104         calculate D2E/DX2 analytically  !
 ! R18   R(13,16)                2.0236         calculate D2E/DX2 analytically  !
 ! R19   R(16,28)                2.026          calculate D2E/DX2 analytically  !
 ! R20   R(16,30)                2.069          calculate D2E/DX2 analytically  !
 ! R21   R(16,33)                2.2856         calculate D2E/DX2 analytically  !
 ! R22   R(17,21)                1.0886         calculate D2E/DX2 analytically  !
 ! R23   R(18,20)                1.0842         calculate D2E/DX2 analytically  !
 ! R24   R(19,20)                1.0875         calculate D2E/DX2 analytically  !
 ! R25   R(20,21)                1.5274         calculate D2E/DX2 analytically  !
 ! R26   R(20,27)                1.0845         calculate D2E/DX2 analytically  !
 ! R27   R(21,23)                1.5275         calculate D2E/DX2 analytically  !
 ! R28   R(21,26)                1.5448         calculate D2E/DX2 analytically  !
 ! R29   R(22,23)                1.0876         calculate D2E/DX2 analytically  !
 ! R30   R(23,24)                1.0807         calculate D2E/DX2 analytically  !
 ! R31   R(23,32)                1.0849         calculate D2E/DX2 analytically  !
 ! R32   R(25,29)                1.2962         calculate D2E/DX2 analytically  !
 ! R33   R(25,31)                0.9614         calculate D2E/DX2 analytically  !
 ! R34   R(26,28)                1.4737         calculate D2E/DX2 analytically  !
 ! R35   R(26,29)                1.5155         calculate D2E/DX2 analytically  !
 ! R36   R(26,38)                1.0886         calculate D2E/DX2 analytically  !
 ! R37   R(28,39)                1.01           calculate D2E/DX2 analytically  !
 ! R38   R(28,40)                1.0077         calculate D2E/DX2 analytically  !
 ! R39   R(29,30)                1.2163         calculate D2E/DX2 analytically  !
 ! R40   R(36,37)                0.9604         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             115.9354         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             112.3931         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,35)             108.5589         calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            107.7622         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,35)            104.7299         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,35)            106.8348         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              112.9975         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              112.8409         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,34)             103.8433         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              111.6536         calculate D2E/DX2 analytically  !
 ! A11   A(3,2,34)             106.9207         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,34)             107.9751         calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              111.2083         calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              109.3332         calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              111.8882         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.8388         calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              108.36           calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              108.0793         calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              112.7099         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              111.3144         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.7482         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              108.1188         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.081          calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             107.6542         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            123.0207         calculate D2E/DX2 analytically  !
 ! A26   A(1,11,36)            114.187          calculate D2E/DX2 analytically  !
 ! A27   A(12,11,36)           122.7474         calculate D2E/DX2 analytically  !
 ! A28   A(1,13,14)            108.9387         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,15)            110.1828         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,16)            113.8158         calculate D2E/DX2 analytically  !
 ! A31   A(14,13,15)           106.3156         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,16)           110.1622         calculate D2E/DX2 analytically  !
 ! A33   A(15,13,16)           107.1546         calculate D2E/DX2 analytically  !
 ! A34   A(13,16,30)            91.1089         calculate D2E/DX2 analytically  !
 ! A35   A(13,16,33)            95.2968         calculate D2E/DX2 analytically  !
 ! A36   A(28,16,30)            78.7485         calculate D2E/DX2 analytically  !
 ! A37   A(28,16,33)            95.4983         calculate D2E/DX2 analytically  !
 ! A38   A(30,16,33)           159.1037         calculate D2E/DX2 analytically  !
 ! A39   A(18,20,19)           108.3666         calculate D2E/DX2 analytically  !
 ! A40   A(18,20,21)           113.2105         calculate D2E/DX2 analytically  !
 ! A41   A(18,20,27)           107.1306         calculate D2E/DX2 analytically  !
 ! A42   A(19,20,21)           111.1309         calculate D2E/DX2 analytically  !
 ! A43   A(19,20,27)           107.6628         calculate D2E/DX2 analytically  !
 ! A44   A(21,20,27)           109.1197         calculate D2E/DX2 analytically  !
 ! A45   A(17,21,20)           108.275          calculate D2E/DX2 analytically  !
 ! A46   A(17,21,23)           109.0371         calculate D2E/DX2 analytically  !
 ! A47   A(17,21,26)           107.9112         calculate D2E/DX2 analytically  !
 ! A48   A(20,21,23)           109.0363         calculate D2E/DX2 analytically  !
 ! A49   A(20,21,26)           110.8668         calculate D2E/DX2 analytically  !
 ! A50   A(23,21,26)           111.6346         calculate D2E/DX2 analytically  !
 ! A51   A(21,23,22)           110.289          calculate D2E/DX2 analytically  !
 ! A52   A(21,23,24)           112.8722         calculate D2E/DX2 analytically  !
 ! A53   A(21,23,32)           109.3552         calculate D2E/DX2 analytically  !
 ! A54   A(22,23,24)           108.416          calculate D2E/DX2 analytically  !
 ! A55   A(22,23,32)           107.6999         calculate D2E/DX2 analytically  !
 ! A56   A(24,23,32)           108.0531         calculate D2E/DX2 analytically  !
 ! A57   A(29,25,31)           110.4469         calculate D2E/DX2 analytically  !
 ! A58   A(21,26,28)           114.8313         calculate D2E/DX2 analytically  !
 ! A59   A(21,26,29)           115.6084         calculate D2E/DX2 analytically  !
 ! A60   A(21,26,38)           108.4553         calculate D2E/DX2 analytically  !
 ! A61   A(28,26,29)           105.5636         calculate D2E/DX2 analytically  !
 ! A62   A(28,26,38)           106.9143         calculate D2E/DX2 analytically  !
 ! A63   A(29,26,38)           104.6938         calculate D2E/DX2 analytically  !
 ! A64   A(16,28,26)           113.1492         calculate D2E/DX2 analytically  !
 ! A65   A(16,28,39)           105.9225         calculate D2E/DX2 analytically  !
 ! A66   A(16,28,40)           110.4911         calculate D2E/DX2 analytically  !
 ! A67   A(26,28,39)           110.4859         calculate D2E/DX2 analytically  !
 ! A68   A(26,28,40)           110.4665         calculate D2E/DX2 analytically  !
 ! A69   A(39,28,40)           105.9946         calculate D2E/DX2 analytically  !
 ! A70   A(25,29,26)           116.4964         calculate D2E/DX2 analytically  !
 ! A71   A(25,29,30)           122.0064         calculate D2E/DX2 analytically  !
 ! A72   A(26,29,30)           121.4696         calculate D2E/DX2 analytically  !
 ! A73   A(16,30,29)           114.875          calculate D2E/DX2 analytically  !
 ! A74   A(11,36,37)           109.9633         calculate D2E/DX2 analytically  !
 ! A75   L(13,16,28,30,-1)     169.8574         calculate D2E/DX2 analytically  !
 ! A76   L(13,16,28,30,-2)     176.2773         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -77.824          calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)            50.0356         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,34)          166.6942         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           157.615          calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -74.5254         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,34)           42.1332         calculate D2E/DX2 analytically  !
 ! D7    D(35,1,2,3)            39.6618         calculate D2E/DX2 analytically  !
 ! D8    D(35,1,2,7)           167.5214         calculate D2E/DX2 analytically  !
 ! D9    D(35,1,2,34)          -75.8199         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)         -136.6899         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,36)           45.688          calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)          -9.7757         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,36)         172.6022         calculate D2E/DX2 analytically  !
 ! D14   D(35,1,11,12)         103.7188         calculate D2E/DX2 analytically  !
 ! D15   D(35,1,11,36)         -73.9034         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)          -78.6341         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)           37.6336         calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)          158.0142         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         152.4122         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)         -91.3201         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)          29.0606         calculate D2E/DX2 analytically  !
 ! D22   D(35,1,13,14)          40.334          calculate D2E/DX2 analytically  !
 ! D23   D(35,1,13,15)         156.6017         calculate D2E/DX2 analytically  !
 ! D24   D(35,1,13,16)         -83.0176         calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -51.8185         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)           -170.7901         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             69.5148         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)            179.704          calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             60.7324         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -58.9627         calculate D2E/DX2 analytically  !
 ! D31   D(34,2,3,4)            61.8099         calculate D2E/DX2 analytically  !
 ! D32   D(34,2,3,5)           -57.1617         calculate D2E/DX2 analytically  !
 ! D33   D(34,2,3,6)          -176.8567         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             52.9273         calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -68.7523         calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           172.1727         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)           -178.5121         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             59.8083         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -59.2666         calculate D2E/DX2 analytically  !
 ! D40   D(34,2,7,8)           -61.2526         calculate D2E/DX2 analytically  !
 ! D41   D(34,2,7,9)           177.0679         calculate D2E/DX2 analytically  !
 ! D42   D(34,2,7,10)           57.9929         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,36,37)         177.2827         calculate D2E/DX2 analytically  !
 ! D44   D(12,11,36,37)         -0.3468         calculate D2E/DX2 analytically  !
 ! D45   D(1,13,16,30)        -120.928          calculate D2E/DX2 analytically  !
 ! D46   D(1,13,16,33)          78.9861         calculate D2E/DX2 analytically  !
 ! D47   D(14,13,16,30)        116.389          calculate D2E/DX2 analytically  !
 ! D48   D(14,13,16,33)        -43.6969         calculate D2E/DX2 analytically  !
 ! D49   D(15,13,16,30)          1.1406         calculate D2E/DX2 analytically  !
 ! D50   D(15,13,16,33)       -158.9452         calculate D2E/DX2 analytically  !
 ! D51   D(1,13,28,26)         -97.025          calculate D2E/DX2 analytically  !
 ! D52   D(1,13,28,39)         143.3162         calculate D2E/DX2 analytically  !
 ! D53   D(1,13,28,40)          25.7013         calculate D2E/DX2 analytically  !
 ! D54   D(14,13,28,26)        136.3524         calculate D2E/DX2 analytically  !
 ! D55   D(14,13,28,39)         16.6937         calculate D2E/DX2 analytically  !
 ! D56   D(14,13,28,40)       -100.9212         calculate D2E/DX2 analytically  !
 ! D57   D(15,13,28,26)         22.1414         calculate D2E/DX2 analytically  !
 ! D58   D(15,13,28,39)        -97.5173         calculate D2E/DX2 analytically  !
 ! D59   D(15,13,28,40)        144.8678         calculate D2E/DX2 analytically  !
 ! D60   D(30,16,28,26)         21.9615         calculate D2E/DX2 analytically  !
 ! D61   D(30,16,28,39)        -99.2221         calculate D2E/DX2 analytically  !
 ! D62   D(30,16,28,40)        146.4155         calculate D2E/DX2 analytically  !
 ! D63   D(33,16,28,26)       -178.3551         calculate D2E/DX2 analytically  !
 ! D64   D(33,16,28,39)         60.4613         calculate D2E/DX2 analytically  !
 ! D65   D(33,16,28,40)        -53.9011         calculate D2E/DX2 analytically  !
 ! D66   D(13,16,30,29)        163.3757         calculate D2E/DX2 analytically  !
 ! D67   D(28,16,30,29)        -12.9016         calculate D2E/DX2 analytically  !
 ! D68   D(33,16,30,29)        -88.5913         calculate D2E/DX2 analytically  !
 ! D69   D(18,20,21,17)        -53.9381         calculate D2E/DX2 analytically  !
 ! D70   D(18,20,21,23)       -172.4487         calculate D2E/DX2 analytically  !
 ! D71   D(18,20,21,26)         64.2584         calculate D2E/DX2 analytically  !
 ! D72   D(19,20,21,17)       -176.1663         calculate D2E/DX2 analytically  !
 ! D73   D(19,20,21,23)         65.3231         calculate D2E/DX2 analytically  !
 ! D74   D(19,20,21,26)        -57.9698         calculate D2E/DX2 analytically  !
 ! D75   D(27,20,21,17)         65.2619         calculate D2E/DX2 analytically  !
 ! D76   D(27,20,21,23)        -53.2487         calculate D2E/DX2 analytically  !
 ! D77   D(27,20,21,26)       -176.5416         calculate D2E/DX2 analytically  !
 ! D78   D(17,21,23,22)       -178.3335         calculate D2E/DX2 analytically  !
 ! D79   D(17,21,23,24)         60.2332         calculate D2E/DX2 analytically  !
 ! D80   D(17,21,23,32)        -60.0767         calculate D2E/DX2 analytically  !
 ! D81   D(20,21,23,22)        -60.3013         calculate D2E/DX2 analytically  !
 ! D82   D(20,21,23,24)        178.2654         calculate D2E/DX2 analytically  !
 ! D83   D(20,21,23,32)         57.9554         calculate D2E/DX2 analytically  !
 ! D84   D(26,21,23,22)         62.5329         calculate D2E/DX2 analytically  !
 ! D85   D(26,21,23,24)        -58.9004         calculate D2E/DX2 analytically  !
 ! D86   D(26,21,23,32)       -179.2103         calculate D2E/DX2 analytically  !
 ! D87   D(17,21,26,28)         78.6164         calculate D2E/DX2 analytically  !
 ! D88   D(17,21,26,29)        -44.7253         calculate D2E/DX2 analytically  !
 ! D89   D(17,21,26,38)       -161.8861         calculate D2E/DX2 analytically  !
 ! D90   D(20,21,26,28)        -39.8008         calculate D2E/DX2 analytically  !
 ! D91   D(20,21,26,29)       -163.1425         calculate D2E/DX2 analytically  !
 ! D92   D(20,21,26,38)         79.6967         calculate D2E/DX2 analytically  !
 ! D93   D(23,21,26,28)       -161.5842         calculate D2E/DX2 analytically  !
 ! D94   D(23,21,26,29)         75.0741         calculate D2E/DX2 analytically  !
 ! D95   D(23,21,26,38)        -42.0867         calculate D2E/DX2 analytically  !
 ! D96   D(31,25,29,26)       -177.4985         calculate D2E/DX2 analytically  !
 ! D97   D(31,25,29,30)          0.6176         calculate D2E/DX2 analytically  !
 ! D98   D(21,26,28,16)       -154.5358         calculate D2E/DX2 analytically  !
 ! D99   D(21,26,28,39)        -35.9653         calculate D2E/DX2 analytically  !
 ! D100  D(21,26,28,40)         80.9969         calculate D2E/DX2 analytically  !
 ! D101  D(29,26,28,16)        -25.9815         calculate D2E/DX2 analytically  !
 ! D102  D(29,26,28,39)         92.5889         calculate D2E/DX2 analytically  !
 ! D103  D(29,26,28,40)       -150.4489         calculate D2E/DX2 analytically  !
 ! D104  D(38,26,28,16)         85.1131         calculate D2E/DX2 analytically  !
 ! D105  D(38,26,28,39)       -156.3165         calculate D2E/DX2 analytically  !
 ! D106  D(38,26,28,40)        -39.3542         calculate D2E/DX2 analytically  !
 ! D107  D(21,26,29,25)        -37.2389         calculate D2E/DX2 analytically  !
 ! D108  D(21,26,29,30)        144.6342         calculate D2E/DX2 analytically  !
 ! D109  D(28,26,29,25)       -165.33           calculate D2E/DX2 analytically  !
 ! D110  D(28,26,29,30)         16.543          calculate D2E/DX2 analytically  !
 ! D111  D(38,26,29,25)         82.01           calculate D2E/DX2 analytically  !
 ! D112  D(38,26,29,30)        -96.117          calculate D2E/DX2 analytically  !
 ! D113  D(25,29,30,16)       -177.0563         calculate D2E/DX2 analytically  !
 ! D114  D(26,29,30,16)          0.9669         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    240 maximum allowed number of steps=    240.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Aug  6 10:18:38 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.794154    0.146724    0.083861
      2          6           0       -3.985285   -0.757334    0.464395
      3          6           0       -5.256500   -0.424852   -0.309217
      4          1           0       -5.491191    0.633594   -0.243142
      5          1           0       -6.089515   -0.977185    0.113982
      6          1           0       -5.173596   -0.691249   -1.355831
      7          6           0       -3.650028   -2.243508    0.384340
      8          1           0       -2.760474   -2.504102    0.951673
      9          1           0       -3.499471   -2.559443   -0.643904
     10          1           0       -4.469441   -2.826517    0.791006
     11          6           0       -2.096449   -0.189644   -1.218318
     12          8           0       -0.895189   -0.200860   -1.337210
     13          7           0       -1.769288    0.200622    1.142391
     14          1           0       -2.079405    0.830138    1.866391
     15          1           0       -1.669802   -0.705698    1.577753
     16         29           0        0.062371    0.748503    0.479210
     17          1           0        4.452517   -0.217471    0.885197
     18          1           0        4.418430    1.865382   -0.449441
     19          1           0        4.467904    0.929799   -1.940499
     20          6           0        4.749553    0.931804   -0.890134
     21          6           0        4.203472   -0.300309   -0.171257
     22          1           0        4.660127   -1.635261   -1.807592
     23          6           0        4.871855   -1.548533   -0.744324
     24          1           0        4.550898   -2.458140   -0.256999
     25          8           0        2.586773   -2.402723    0.971302
     26          6           0        2.665040   -0.371408   -0.292564
     27          1           0        5.832852    0.921351   -0.839913
     28          7           0        1.973931    0.924249   -0.168532
     29          6           0        1.972750   -1.297019    0.687664
     30          8           0        0.881971   -1.027606    1.153392
     31          1           0        2.055647   -2.938510    1.567174
     32          1           0        5.947376   -1.466146   -0.627804
     33         17           0       -0.407225    2.983370    0.384712
     34          1           0       -4.175750   -0.511820    1.506968
     35          1           0       -3.159499    1.161045   -0.052413
     36          8           0       -2.908093   -0.419481   -2.217037
     37          1           0       -2.404180   -0.583838   -3.017956
     38          1           0        2.414841   -0.771168   -1.273659
     39          1           0        2.442371    1.511540    0.506585
     40          1           0        2.005694    1.425562   -1.042058
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543023   0.000000
     3  C    2.558194   1.524797   0.000000
     4  H    2.760069   2.168650   1.086165   0.000000
     5  H    3.481879   2.144506   1.085395   1.755032   0.000000
     6  H    2.904592   2.174781   1.083163   1.759020   1.755283
     7  C    2.556564   1.525621   2.523744   3.472943   2.761841
     8  H    2.789464   2.188333   3.484719   4.327763   3.757089
     9  H    2.889715   2.170700   2.784896   3.784580   3.128300
    10  H    3.485226   2.150023   2.756437   3.753106   2.550104
    11  C    1.515126   2.592585   3.296621   3.626701   4.282502
    12  O    2.397149   3.619964   4.486421   4.797555   5.448822
    13  N    1.474361   2.507589   3.828711   3.994963   4.594477
    14  H    2.038464   2.849217   4.049963   4.016098   4.734801
    15  H    2.054873   2.569765   4.062503   4.439862   4.663710
    16  Cu   2.945874   4.318713   5.503523   5.601522   6.399773
    17  H    7.299933   8.465520   9.784408  10.043644  10.597470
    18  H    7.433678   8.850772   9.943294   9.988015  10.900208
    19  H    7.579494   8.949097   9.952899  10.107044  10.923213
    20  C    7.646733   8.999185  10.114301  10.265494  11.051601
    21  C    7.016530   8.226097   9.461798   9.739807  10.319162
    22  H    7.894262   8.981972  10.101966  10.518767  10.939850
    23  C    7.894776   8.974181  10.199782  10.602150  11.009757
    24  H    7.800724   8.733818  10.016089  10.507262  10.749383
    25  O    6.020100   6.793836   8.189544   8.714792   8.834315
    26  C    5.496631   6.704383   7.921738   8.218064   8.784901
    27  H    8.710835  10.045647  11.183364  11.343407  12.110210
    28  N    4.837653   6.224193   7.356562   7.471151   8.289417
    29  C    5.017205   5.986593   7.349592   7.765570   8.088975
    30  O    4.004603   4.923205   6.339035   6.732539   7.048726
    31  H    5.936283   6.516633   7.956558   8.543532   8.503072
    32  H    8.917520  10.017638  11.256670  11.636051  12.069634
    33  Cl   3.719476   5.177039   5.967661   5.635810   6.931646
    34  H    2.089909   1.087894   2.115210   2.470879   2.412358
    35  H    1.086690   2.151555   2.641672   2.398201   3.631075
    36  O    2.372278   2.909393   3.025694   3.417254   3.983231
    37  H    3.210462   3.828415   3.936785   4.325664   4.852366
    38  H    5.460679   6.631941   7.739480   8.095719   8.619284
    39  H    5.427947   6.816475   7.980461   8.017125   8.896121
    40  H    5.093296   6.551814   7.529977   7.580816   8.523029
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785491   0.000000
     8  H    3.799233   1.086776   0.000000
     9  H    2.607620   1.086171   1.759274   0.000000
    10  H    3.108716   1.084765   1.746520   1.752466   0.000000
    11  C    3.120793   3.033229   3.241374   2.813249   4.076956
    12  O    4.306460   3.837354   3.744756   3.581323   4.919213
    13  N    4.315769   3.175783   2.886928   3.715150   4.071593
    14  H    4.719253   3.756412   3.523879   4.450554   4.498872
    15  H    4.569759   2.776759   2.194493   3.423422   3.599281
    16  Cu   5.731981   4.768966   4.332564   4.989049   5.780597
    17  H    9.894884   8.367014   7.567056   8.429537   9.296092
    18  H    9.968193   9.092754   8.520104   9.072489  10.126543
    19  H    9.794292   9.020841   8.509159   8.794034  10.072098
    20  C   10.065787   9.069722   8.461572   8.960794  10.096586
    21  C    9.459675   8.109388   7.390143   8.041294   9.084443
    22  H    9.889255   8.615869   7.964531   8.293812   9.566651
    23  C   10.100493   8.624347   7.876672   8.432741   9.552502
    24  H    9.944603   8.228765   7.410746   8.060298   9.088483
    25  O    8.280581   6.266383   5.348244   6.298874   7.071228
    26  C    7.916884   6.621408   5.960932   6.550735   7.622500
    27  H   11.135913  10.071750   9.422779   9.962259  11.083486
    28  N    7.423386   6.478369   5.951726   6.505399   7.517047
    29  C    7.457418   5.709946   4.891846   5.771654   6.622074
    30  O    6.563477   4.754879   3.935497   4.977332   5.657297
    31  H    8.115177   5.868292   4.874687   5.990984   6.572043
    32  H   11.171683   9.681885   8.910598   9.509915  10.600647
    33  Cl   6.265031   6.151100   5.997631   6.429838   7.100807
    34  H    3.037023   2.129653   2.506102   3.045712   2.440631
    35  H    3.030920   3.467326   3.821088   3.782522   4.281116
    36  O    2.438860   3.262622   3.795808   2.721013   4.156916
    37  H    3.231696   3.985255   4.424061   3.277011   4.878842
    38  H    7.589303   6.457506   5.893984   6.210765   7.475335
    39  H    8.143944   7.157699   6.587342   7.293971   8.165340
    40  H    7.491432   6.890855   6.491038   6.807763   7.960381
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207181   0.000000
    13  N    2.415013   2.659635   0.000000
    14  H    3.248950   3.567686   1.008285   0.000000
    15  H    2.875127   3.058087   1.010373   1.615512   0.000000
    16  Cu   2.902107   2.262210   2.023600   2.553065   2.514343
    17  H    6.878554   5.791142   6.241138   6.687767   6.180679
    18  H    6.874442   5.769925   6.602515   6.975433   6.912781
    19  H    6.698166   5.514083   6.995604   7.574272   7.261156
    20  C    6.945005   5.774592   6.867392   7.365014   7.069653
    21  C    6.387299   5.231222   6.135997   6.701079   6.141557
    22  H    6.934578   5.756761   7.308231   8.062111   7.238277
    23  C    7.115371   5.952019   7.122080   7.797046   6.992545
    24  H    7.089248   5.993499   6.998004   7.699511   6.718220
    25  O    5.623586   4.722445   5.077592   5.746807   4.622349
    26  C    4.854054   3.714243   4.695698   5.349258   4.732937
    27  H    8.015692   6.839093   7.889329   8.362787   8.048740
    28  N    4.348655   3.295987   4.031606   4.536441   4.356952
    29  C    4.627897   3.677873   4.056175   4.725902   3.796064
    30  O    3.898484   3.169370   2.921958   3.567818   2.606771
    31  H    5.705710   4.963628   4.966359   5.602758   4.343332
    32  H    8.165861   6.994634   8.090649   8.713389   7.966440
    33  Cl   3.935886   3.652731   3.189511   3.102896   4.077581
    34  H    3.443033   4.352944   2.536050   2.514895   2.514433
    35  H    2.076962   2.938127   2.069458   2.226637   2.891603
    36  O    1.307299   2.207640   3.600994   4.350018   4.001964
    37  H    1.867829   2.290990   4.280999   5.095258   4.655610
    38  H    4.548953   3.359403   4.928347   5.711597   4.981882
    39  H    5.144920   4.179857   4.456549   4.770727   4.793069
    40  H    4.412203   3.338785   4.530208   5.049915   4.991488
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.513459   0.000000
    18  H    4.591847   2.474004   0.000000
    19  H    5.029571   3.049758   1.760971   0.000000
    20  C    4.886551   2.135618   1.084168   1.087473   0.000000
    21  C    4.321091   1.088568   2.194040   2.171015   1.527446
    22  H    5.661374   3.050302   3.762644   2.575684   2.727554
    23  C    5.468505   2.145439   3.456496   2.781392   2.487627
    24  H    5.565199   2.516920   4.329830   3.784071   3.454279
    25  O    4.067553   2.874672   4.856974   4.808632   4.388808
    26  C    2.936617   2.146134   2.846439   2.767517   2.529950
    27  H    5.921859   2.485608   1.744779   1.753409   1.084513
    28  N    2.025961   2.925279   2.634429   3.059379   2.867899
    29  C    2.806628   2.711768   4.156337   4.253440   3.894577
    30  O    2.069016   3.671110   4.842003   5.124696   4.793065
    31  H    4.330229   3.689733   5.720739   5.752093   5.317408
    32  H    6.384625   2.466367   3.669955   3.106857   2.693281
    33  Cl   2.285625   5.840630   5.023212   5.778464   5.694428
    34  H    4.539424   8.655647   9.128995   9.416796   9.353672
    35  H    3.291392   7.792445   7.620940   7.861019   7.956597
    36  O    4.178228   7.990197   7.875464   7.503490   7.888358
    37  H    4.482095   7.898299   7.690511   7.118817   7.615819
    38  H    3.303947   3.019828   3.412492   2.748278   2.915148
    39  H    2.499475   2.678341   2.223511   3.229462   2.758624
    40  H    2.559135   3.521479   2.523080   2.667481   2.792067
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160607   0.000000
    23  C    1.527483   1.087607   0.000000
    24  H    2.187302   1.758806   1.080687   0.000000
    25  O    2.887785   3.551063   2.982384   2.317236   0.000000
    26  C    1.544844   2.805888   2.541602   2.812859   2.393684
    27  H    2.143463   2.974551   2.651977   3.661168   4.986682
    28  N    2.543699   4.056262   3.852811   4.253133   3.569809
    29  C    2.589845   3.682758   3.243248   2.981181   1.296170
    30  O    3.649113   4.838505   4.448805   4.182900   2.197829
    31  H    3.820393   4.457670   3.899498   3.128041   0.961367
    32  H    2.146814   1.754283   1.084947   1.752626   3.837704
    33  Cl   5.687722   7.198334   7.048514   7.389507   6.190162
    34  H    8.548248   9.503744   9.380951   9.113404   7.042313
    35  H    7.507531   8.488023   8.504305   8.520010   6.838719
    36  O    7.400931   7.676179   7.998202   7.977119   6.655247
    37  H    7.200358   7.243956   7.683796   7.714208   6.643202
    38  H    2.153184   2.464356   2.630857   2.905548   2.780536
    39  H    2.616055   4.491794   4.102586   4.559310   3.944397
    40  H    2.926970   4.123190   4.141107   4.709302   4.364291
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.464946   0.000000
    28  N    1.473683   3.916891   0.000000
    29  C    1.515542   4.706915   2.380568   0.000000
    30  O    2.387618   5.681806   2.597999   1.216259   0.000000
    31  H    3.228002   5.912687   4.235594   1.864109   2.280413
    32  H    3.476286   2.399635   4.659741   4.190073   5.387328
    33  Cl   4.599136   6.685072   3.196242   4.906913   4.282619
    34  H    7.074916  10.379496   6.533619   6.252347   5.096233
    35  H    6.027548   9.029949   5.140200   5.738447   4.751593
    36  O    5.896246   8.949772   5.462247   5.747172   5.108248
    37  H    5.759330   8.652061   5.437040   5.779080   5.328777
    38  H    1.088556   3.838692   2.071267   2.078161   2.882018
    39  H    2.057599   3.695503   1.010015   2.853303   3.049667
    40  H    2.055621   3.865518   1.007656   3.225751   3.478619
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.704396   0.000000
    33  Cl   6.521704   7.823320   0.000000
    34  H    6.687508  10.389691   5.260950   0.000000
    35  H    6.828408   9.495703   3.329709   2.502581   0.000000
    36  O    6.730860   9.057621   4.960124   3.934933   2.692000
    37  H    6.816007   8.731539   5.318924   4.859895   3.522722
    38  H    3.591201   3.657722   4.981045   7.157865   6.024795
    39  H    4.591007   4.736931   3.209569   6.992444   5.640592
    40  H    5.084851   4.906163   3.206964   6.961410   5.265794
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960423   0.000000
    38  H    5.417312   5.128414   0.000000
    39  H    6.306697   6.348390   2.894958   0.000000
    40  H    5.378667   5.233436   2.246478   1.611327   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.794154    0.146724   -0.083861
      2          6           0        3.985285   -0.757334   -0.464395
      3          6           0        5.256500   -0.424852    0.309217
      4          1           0        5.491191    0.633594    0.243142
      5          1           0        6.089515   -0.977185   -0.113982
      6          1           0        5.173596   -0.691249    1.355831
      7          6           0        3.650028   -2.243508   -0.384340
      8          1           0        2.760474   -2.504102   -0.951673
      9          1           0        3.499471   -2.559443    0.643904
     10          1           0        4.469441   -2.826517   -0.791006
     11          6           0        2.096449   -0.189644    1.218318
     12          8           0        0.895189   -0.200860    1.337210
     13          7           0        1.769288    0.200622   -1.142391
     14          1           0        2.079405    0.830138   -1.866391
     15          1           0        1.669802   -0.705698   -1.577753
     16         29           0       -0.062371    0.748503   -0.479210
     17          1           0       -4.452517   -0.217471   -0.885197
     18          1           0       -4.418430    1.865382    0.449441
     19          1           0       -4.467904    0.929799    1.940499
     20          6           0       -4.749553    0.931804    0.890134
     21          6           0       -4.203472   -0.300309    0.171257
     22          1           0       -4.660127   -1.635261    1.807592
     23          6           0       -4.871855   -1.548533    0.744324
     24          1           0       -4.550898   -2.458140    0.256999
     25          8           0       -2.586773   -2.402723   -0.971302
     26          6           0       -2.665040   -0.371408    0.292564
     27          1           0       -5.832852    0.921351    0.839913
     28          7           0       -1.973931    0.924249    0.168532
     29          6           0       -1.972750   -1.297019   -0.687664
     30          8           0       -0.881971   -1.027606   -1.153392
     31          1           0       -2.055647   -2.938510   -1.567174
     32          1           0       -5.947376   -1.466146    0.627804
     33         17           0        0.407225    2.983370   -0.384712
     34          1           0        4.175750   -0.511820   -1.506968
     35          1           0        3.159499    1.161045    0.052413
     36          8           0        2.908093   -0.419481    2.217037
     37          1           0        2.404180   -0.583838    3.017956
     38          1           0       -2.414841   -0.771168    1.273659
     39          1           0       -2.442371    1.511540   -0.506585
     40          1           0       -2.005694    1.425562    1.042058
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5477071      0.1849358      0.1615958
 Leave Link  202 at Fri Aug  6 10:18:38 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2150.5548654894 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2747
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.25D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     193
 GePol: Fraction of low-weight points (<1% of avg)   =       7.03%
 GePol: Cavity surface area                          =    371.357 Ang**2
 GePol: Cavity volume                                =    401.718 Ang**3
 Leave Link  301 at Fri Aug  6 10:18:38 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.74D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   593   593   593 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Aug  6 10:18:39 2021, MaxMem=  4294967296 cpu:        14.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Aug  6 10:18:39 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75902838015    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Fri Aug  6 10:18:43 2021, MaxMem=  4294967296 cpu:        69.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22638027.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.22D-15 for   2740.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.63D-15 for   2722    465.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   2727.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.18D-11 for   2474   2473.
 E= -2903.65959160854    
 DIIS: error= 5.80D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2903.65959160854     IErMin= 1 ErrMin= 5.80D-02
 ErrMax= 5.80D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D+01 BMatP= 1.48D+01
 IDIUse=3 WtCom= 4.20D-01 WtEn= 5.80D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.099 Goal=   None    Shift=    0.000
 Gap=     0.437 Goal=   None    Shift=    0.000
 GapD=    0.437 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=2.55D-02 MaxDP=4.26D+00              OVMax= 6.83D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.19D-02    CP:  1.17D+00
 E= -2904.04118619392     Delta-E=       -0.381594585379 Rises=F Damp=T
 DIIS: error= 3.39D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2904.04118619392     IErMin= 2 ErrMin= 3.39D-02
 ErrMax= 3.39D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D+00 BMatP= 1.48D+01
 IDIUse=3 WtCom= 6.61D-01 WtEn= 3.39D-01
 Coeff-Com:  0.286D+00 0.714D+00
 Coeff-En:   0.366D+00 0.634D+00
 Coeff:      0.313D+00 0.687D+00
 Gap=     0.464 Goal=   None    Shift=    0.000
 Gap=     0.013 Goal=   None    Shift=    0.000
 RMSDP=1.14D-02 MaxDP=2.61D+00 DE=-3.82D-01 OVMax= 8.53D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.42D-03    CP:  9.24D-01  3.64D-01
 E= -2905.04993934211     Delta-E=       -1.008753148186 Rises=F Damp=F
 DIIS: error= 5.56D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.04993934211     IErMin= 3 ErrMin= 5.56D-03
 ErrMax= 5.56D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-01 BMatP= 4.18D+00
 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.56D-02
 Coeff-Com:  0.503D-01 0.145D+00 0.804D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.475D-01 0.137D+00 0.815D+00
 Gap=     0.356 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=2.69D-03 MaxDP=4.92D-01 DE=-1.01D+00 OVMax= 4.41D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.30D-03    CP:  9.23D-01  3.13D-01  7.70D-01
 E= -2905.08375807800     Delta-E=       -0.033818735897 Rises=F Damp=F
 DIIS: error= 3.87D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.08375807800     IErMin= 4 ErrMin= 3.87D-03
 ErrMax= 3.87D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-01 BMatP= 2.87D-01
 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.87D-02
 Coeff-Com: -0.887D-02 0.250D-01 0.380D+00 0.604D+00
 Coeff-En:   0.000D+00 0.000D+00 0.223D+00 0.777D+00
 Coeff:     -0.852D-02 0.240D-01 0.374D+00 0.611D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.38D-04 MaxDP=1.27D-01 DE=-3.38D-02 OVMax= 2.49D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.31D-04    CP:  9.27D-01  3.36D-01  8.29D-01  8.77D-01
 E= -2905.10396281183     Delta-E=       -0.020204733828 Rises=F Damp=F
 DIIS: error= 1.50D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10396281183     IErMin= 5 ErrMin= 1.50D-03
 ErrMax= 1.50D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-03 BMatP= 1.17D-01
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02
 Coeff-Com: -0.105D-01 0.158D-01 0.112D+00 0.250D+00 0.633D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.103D-01 0.156D-01 0.110D+00 0.246D+00 0.639D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.37D-04 MaxDP=3.61D-02 DE=-2.02D-02 OVMax= 9.03D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.03D-04    CP:  9.26D-01  3.44D-01  8.21D-01  8.89D-01  9.16D-01
 E= -2905.10527865940     Delta-E=       -0.001315847571 Rises=F Damp=F
 DIIS: error= 6.55D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10527865940     IErMin= 6 ErrMin= 6.55D-04
 ErrMax= 6.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-03 BMatP= 8.33D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.55D-03
 Coeff-Com: -0.538D-02 0.772D-02-0.122D-01 0.640D-02 0.269D+00 0.734D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.534D-02 0.767D-02-0.122D-01 0.636D-02 0.268D+00 0.736D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.67D-04 MaxDP=3.30D-02 DE=-1.32D-03 OVMax= 9.29D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.84D-05    CP:  9.29D-01  3.52D-01  8.18D-01  9.11D-01  9.59D-01
                    CP:  8.75D-01
 E= -2905.10562368848     Delta-E=       -0.000345029081 Rises=F Damp=F
 DIIS: error= 4.01D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10562368848     IErMin= 7 ErrMin= 4.01D-04
 ErrMax= 4.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 1.34D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03
 Coeff-Com: -0.423D-03 0.252D-03-0.188D-01-0.374D-01-0.516D-01 0.171D+00
 Coeff-Com:  0.937D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.421D-03 0.251D-03-0.187D-01-0.373D-01-0.514D-01 0.170D+00
 Coeff:      0.938D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.51D-05 MaxDP=1.64D-02 DE=-3.45D-04 OVMax= 7.70D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.18D-05    CP:  9.31D-01  3.58D-01  8.16D-01  9.19D-01  9.78D-01
                    CP:  9.35D-01  1.41D+00
 E= -2905.10571226792     Delta-E=       -0.000088579442 Rises=F Damp=F
 DIIS: error= 1.81D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10571226792     IErMin= 8 ErrMin= 1.81D-04
 ErrMax= 1.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-05 BMatP= 1.47D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03
 Coeff-Com:  0.701D-03-0.996D-03-0.287D-02-0.125D-01-0.745D-01-0.891D-01
 Coeff-Com:  0.364D+00 0.815D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.699D-03-0.994D-03-0.286D-02-0.125D-01-0.744D-01-0.890D-01
 Coeff:      0.363D+00 0.816D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.42D-05 MaxDP=3.53D-03 DE=-8.86D-05 OVMax= 4.13D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.69D-05    CP:  9.31D-01  3.59D-01  8.15D-01  9.20D-01  9.77D-01
                    CP:  1.01D+00  1.56D+00  1.12D+00
 E= -2905.10574102991     Delta-E=       -0.000028761982 Rises=F Damp=F
 DIIS: error= 1.66D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10574102991     IErMin= 9 ErrMin= 1.66D-04
 ErrMax= 1.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 3.83D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03
 Coeff-Com: -0.110D-03 0.441D-03 0.326D-02 0.602D-02 0.156D-03-0.337D-01
 Coeff-Com: -0.972D-01 0.850D-01 0.104D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.110D-03 0.440D-03 0.326D-02 0.601D-02 0.155D-03-0.336D-01
 Coeff:     -0.971D-01 0.849D-01 0.104D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.90D-05 MaxDP=2.85D-03 DE=-2.88D-05 OVMax= 2.33D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.54D-06    CP:  9.31D-01  3.60D-01  8.15D-01  9.18D-01  9.65D-01
                    CP:  9.94D-01  1.67D+00  1.28D+00  1.37D+00
 E= -2905.10575593744     Delta-E=       -0.000014907532 Rises=F Damp=F
 DIIS: error= 1.49D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10575593744     IErMin=10 ErrMin= 1.49D-04
 ErrMax= 1.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-06 BMatP= 1.14D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03
 Coeff-Com: -0.288D-03 0.569D-03 0.189D-02 0.547D-02 0.166D-01 0.642D-02
 Coeff-Com: -0.118D+00-0.187D+00 0.232D+00 0.104D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.288D-03 0.568D-03 0.189D-02 0.546D-02 0.166D-01 0.641D-02
 Coeff:     -0.117D+00-0.187D+00 0.232D+00 0.104D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.41D-05 MaxDP=1.73D-03 DE=-1.49D-05 OVMax= 2.42D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.34D-06    CP:  9.31D-01  3.61D-01  8.14D-01  9.18D-01  9.62D-01
                    CP:  9.99D-01  1.73D+00  1.43D+00  1.79D+00  1.43D+00
 E= -2905.10576842610     Delta-E=       -0.000012488664 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10576842610     IErMin=11 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-06 BMatP= 6.87D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com:  0.777D-04-0.400D-03-0.220D-02-0.372D-02 0.213D-02 0.234D-01
 Coeff-Com:  0.576D-01-0.112D+00-0.823D+00 0.297D+00 0.156D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.776D-04-0.399D-03-0.219D-02-0.372D-02 0.213D-02 0.233D-01
 Coeff:      0.576D-01-0.112D+00-0.822D+00 0.297D+00 0.156D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.07D-05 MaxDP=2.96D-03 DE=-1.25D-05 OVMax= 4.28D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.00D-06    CP:  9.31D-01  3.62D-01  8.14D-01  9.18D-01  9.61D-01
                    CP:  1.00D+00  1.82D+00  1.60D+00  2.26D+00  2.45D+00
                    CP:  2.43D+00
 E= -2905.10578531228     Delta-E=       -0.000016886179 Rises=F Damp=F
 DIIS: error= 9.53D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10578531228     IErMin=12 ErrMin= 9.53D-05
 ErrMax= 9.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 4.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.297D-03-0.744D-03-0.256D-02-0.572D-02-0.279D-02 0.211D-01
 Coeff-Com:  0.950D-01 0.258D-01-0.528D+00-0.476D+00 0.628D+00 0.125D+01
 Coeff:      0.297D-03-0.744D-03-0.256D-02-0.572D-02-0.279D-02 0.211D-01
 Coeff:      0.950D-01 0.258D-01-0.528D+00-0.476D+00 0.628D+00 0.125D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.75D-05 MaxDP=2.47D-03 DE=-1.69D-05 OVMax= 4.08D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.29D-06    CP:  9.31D-01  3.62D-01  8.14D-01  9.17D-01  9.60D-01
                    CP:  9.94D-01  1.91D+00  1.63D+00  2.61D+00  3.00D+00
                    CP:  3.00D+00  1.80D+00
 E= -2905.10579649616     Delta-E=       -0.000011183876 Rises=F Damp=F
 DIIS: error= 5.62D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10579649616     IErMin=13 ErrMin= 5.62D-05
 ErrMax= 5.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 3.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-03-0.151D-03-0.111D-03-0.697D-03 0.221D-02 0.680D-02
 Coeff-Com:  0.198D-02 0.498D-01 0.242D+00-0.339D+00-0.794D+00 0.564D+00
 Coeff-Com:  0.127D+01
 Coeff:      0.120D-03-0.151D-03-0.111D-03-0.697D-03 0.221D-02 0.680D-02
 Coeff:      0.198D-02 0.498D-01 0.242D+00-0.339D+00-0.794D+00 0.564D+00
 Coeff:      0.127D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.81D-05 MaxDP=3.41D-03 DE=-1.12D-05 OVMax= 3.83D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.24D-06    CP:  9.30D-01  3.62D-01  8.15D-01  9.15D-01  9.59D-01
                    CP:  9.88D-01  1.99D+00  1.70D+00  2.87D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.29D+00
 E= -2905.10580206013     Delta-E=       -0.000005563973 Rises=F Damp=F
 DIIS: error= 2.11D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10580206013     IErMin=14 ErrMin= 2.11D-05
 ErrMax= 2.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 1.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-04 0.108D-03 0.649D-03 0.109D-02-0.291D-03-0.499D-02
 Coeff-Com: -0.166D-01 0.297D-01 0.214D+00-0.465D-01-0.493D+00-0.883D-01
 Coeff-Com:  0.551D+00 0.853D+00
 Coeff:     -0.194D-04 0.108D-03 0.649D-03 0.109D-02-0.291D-03-0.499D-02
 Coeff:     -0.166D-01 0.297D-01 0.214D+00-0.465D-01-0.493D+00-0.883D-01
 Coeff:      0.551D+00 0.853D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.03D-06 MaxDP=8.21D-04 DE=-5.56D-06 OVMax= 1.45D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.90D-06    CP:  9.30D-01  3.62D-01  8.15D-01  9.15D-01  9.60D-01
                    CP:  9.88D-01  2.01D+00  1.72D+00  2.95D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.77D+00  1.35D+00
 E= -2905.10580274620     Delta-E=       -0.000000686067 Rises=F Damp=F
 DIIS: error= 6.32D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10580274620     IErMin=15 ErrMin= 6.32D-06
 ErrMax= 6.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-08 BMatP= 2.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-04 0.406D-04 0.828D-04 0.165D-03-0.148D-02-0.356D-02
 Coeff-Com:  0.439D-04 0.317D-02-0.145D-01 0.220D-01 0.568D-01-0.675D-01
 Coeff-Com: -0.119D+00 0.125D+00 0.998D+00
 Coeff:     -0.187D-04 0.406D-04 0.828D-04 0.165D-03-0.148D-02-0.356D-02
 Coeff:      0.439D-04 0.317D-02-0.145D-01 0.220D-01 0.568D-01-0.675D-01
 Coeff:     -0.119D+00 0.125D+00 0.998D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.88D-06 MaxDP=2.65D-04 DE=-6.86D-07 OVMax= 3.27D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.92D-07    CP:  9.30D-01  3.62D-01  8.15D-01  9.15D-01  9.60D-01
                    CP:  9.89D-01  2.02D+00  1.71D+00  2.96D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.88D+00  1.43D+00  1.18D+00
 E= -2905.10580279778     Delta-E=       -0.000000051581 Rises=F Damp=F
 DIIS: error= 5.77D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10580279778     IErMin=16 ErrMin= 5.77D-06
 ErrMax= 5.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 5.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.324D-05-0.285D-05-0.287D-04-0.282D-04-0.300D-03-0.526D-03
 Coeff-Com:  0.165D-02-0.343D-02-0.271D-01 0.172D-01 0.814D-01-0.109D-01
 Coeff-Com: -0.125D+00-0.105D+00 0.333D+00 0.839D+00
 Coeff:     -0.324D-05-0.285D-05-0.287D-04-0.282D-04-0.300D-03-0.526D-03
 Coeff:      0.165D-02-0.343D-02-0.271D-01 0.172D-01 0.814D-01-0.109D-01
 Coeff:     -0.125D+00-0.105D+00 0.333D+00 0.839D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.75D-07 MaxDP=1.35D-04 DE=-5.16D-08 OVMax= 1.03D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.36D-07    CP:  9.30D-01  3.62D-01  8.15D-01  9.15D-01  9.60D-01
                    CP:  9.90D-01  2.02D+00  1.71D+00  2.96D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.91D+00  1.45D+00  1.27D+00
                    CP:  1.31D+00
 E= -2905.10580281256     Delta-E=       -0.000000014784 Rises=F Damp=F
 DIIS: error= 5.12D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10580281256     IErMin=17 ErrMin= 5.12D-06
 ErrMax= 5.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-09 BMatP= 1.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.461D-05-0.838D-05-0.341D-04-0.534D-04 0.452D-03 0.107D-02
 Coeff-Com: -0.346D-03-0.193D-02 0.398D-02-0.969D-03-0.155D-01 0.979D-02
 Coeff-Com:  0.321D-01-0.194D-01-0.246D+00-0.579D-01 0.129D+01
 Coeff:      0.461D-05-0.838D-05-0.341D-04-0.534D-04 0.452D-03 0.107D-02
 Coeff:     -0.346D-03-0.193D-02 0.398D-02-0.969D-03-0.155D-01 0.979D-02
 Coeff:      0.321D-01-0.194D-01-0.246D+00-0.579D-01 0.129D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.38D-07 MaxDP=1.14D-04 DE=-1.48D-08 OVMax= 7.37D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.40D-07    CP:  9.30D-01  3.62D-01  8.15D-01  9.15D-01  9.60D-01
                    CP:  9.90D-01  2.03D+00  1.71D+00  2.96D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.91D+00  1.45D+00  1.29D+00
                    CP:  1.61D+00  1.61D+00
 E= -2905.10580282461     Delta-E=       -0.000000012045 Rises=F Damp=F
 DIIS: error= 4.25D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10580282461     IErMin=18 ErrMin= 4.25D-06
 ErrMax= 4.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 5.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-05 0.134D-05 0.746D-05-0.259D-07 0.104D-03 0.268D-03
 Coeff-Com: -0.353D-03 0.185D-02 0.924D-02-0.978D-02-0.329D-01 0.837D-02
 Coeff-Com:  0.550D-01 0.456D-01-0.157D+00-0.420D+00-0.797D-01 0.158D+01
 Coeff:      0.105D-05 0.134D-05 0.746D-05-0.259D-07 0.104D-03 0.268D-03
 Coeff:     -0.353D-03 0.185D-02 0.924D-02-0.978D-02-0.329D-01 0.837D-02
 Coeff:      0.550D-01 0.456D-01-0.157D+00-0.420D+00-0.797D-01 0.158D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.65D-07 MaxDP=9.88D-05 DE=-1.20D-08 OVMax= 9.10D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.65D-07    CP:  9.30D-01  3.62D-01  8.15D-01  9.15D-01  9.60D-01
                    CP:  9.90D-01  2.03D+00  1.71D+00  2.96D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.92D+00  1.45D+00  1.30D+00
                    CP:  1.86D+00  2.40D+00  1.89D+00
 E= -2905.10580283647     Delta-E=       -0.000000011857 Rises=F Damp=F
 DIIS: error= 3.07D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10580283647     IErMin=19 ErrMin= 3.07D-06
 ErrMax= 3.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 3.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.362D-05 0.640D-05 0.406D-04 0.617D-04-0.238D-03-0.714D-03
 Coeff-Com: -0.191D-04 0.160D-02 0.929D-03-0.145D-02 0.211D-02-0.245D-02
 Coeff-Com: -0.118D-01 0.128D-01 0.124D+00 0.195D-01-0.816D+00 0.796D-01
 Coeff-Com:  0.159D+01
 Coeff:     -0.362D-05 0.640D-05 0.406D-04 0.617D-04-0.238D-03-0.714D-03
 Coeff:     -0.191D-04 0.160D-02 0.929D-03-0.145D-02 0.211D-02-0.245D-02
 Coeff:     -0.118D-01 0.128D-01 0.124D+00 0.195D-01-0.816D+00 0.796D-01
 Coeff:      0.159D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.18D-07 MaxDP=6.32D-05 DE=-1.19D-08 OVMax= 9.62D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.08D-07    CP:  9.30D-01  3.62D-01  8.15D-01  9.15D-01  9.60D-01
                    CP:  9.91D-01  2.03D+00  1.71D+00  2.96D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.92D+00  1.45D+00  1.29D+00
                    CP:  2.06D+00  3.00D+00  2.79D+00  1.99D+00
 E= -2905.10580284478     Delta-E=       -0.000000008312 Rises=F Damp=F
 DIIS: error= 1.78D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10580284478     IErMin=20 ErrMin= 1.78D-06
 ErrMax= 1.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-10 BMatP= 1.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.560D-08-0.101D-05-0.385D-05-0.361D-05-0.847D-04-0.215D-03
 Coeff-Com:  0.810D-04-0.812D-03-0.270D-02 0.465D-02 0.121D-01-0.382D-02
 Coeff-Com: -0.236D-01-0.195D-01 0.738D-01 0.229D+00 0.509D-01-0.910D+00
 Coeff-Com:  0.345D-01 0.156D+01
 Coeff:      0.560D-08-0.101D-05-0.385D-05-0.361D-05-0.847D-04-0.215D-03
 Coeff:      0.810D-04-0.812D-03-0.270D-02 0.465D-02 0.121D-01-0.382D-02
 Coeff:     -0.236D-01-0.195D-01 0.738D-01 0.229D+00 0.509D-01-0.910D+00
 Coeff:      0.345D-01 0.156D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.18D-07 MaxDP=3.93D-05 DE=-8.31D-09 OVMax= 7.60D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10580284857     Delta-E=       -0.000000003794 Rises=F Damp=F
 DIIS: error= 7.30D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10580284857     IErMin=20 ErrMin= 7.30D-07
 ErrMax= 7.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 7.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.614D-07-0.121D-04-0.872D-05 0.971D-04 0.250D-03-0.180D-03
 Coeff-Com: -0.902D-03-0.963D-03 0.264D-02 0.162D-02-0.256D-02-0.929D-04
 Coeff-Com: -0.154D-02-0.207D-01-0.131D-01 0.231D+00-0.106D-01-0.520D+00
 Coeff-Com:  0.846D-02 0.133D+01
 Coeff:     -0.614D-07-0.121D-04-0.872D-05 0.971D-04 0.250D-03-0.180D-03
 Coeff:     -0.902D-03-0.963D-03 0.264D-02 0.162D-02-0.256D-02-0.929D-04
 Coeff:     -0.154D-02-0.207D-01-0.131D-01 0.231D+00-0.106D-01-0.520D+00
 Coeff:      0.846D-02 0.133D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.54D-07 MaxDP=2.69D-05 DE=-3.79D-09 OVMax= 3.18D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  1.00D+00
 E= -2905.10580284917     Delta-E=       -0.000000000598 Rises=F Damp=F
 DIIS: error= 3.20D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10580284917     IErMin=20 ErrMin= 3.20D-07
 ErrMax= 3.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-11 BMatP= 2.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.333D-05-0.284D-05 0.424D-04 0.124D-03-0.277D-04 0.251D-04
 Coeff-Com:  0.170D-03-0.704D-03-0.214D-02 0.683D-03 0.552D-02 0.387D-02
 Coeff-Com: -0.234D-01-0.663D-01 0.443D-01 0.251D+00-0.139D+00-0.439D+00
 Coeff-Com:  0.306D+00 0.106D+01
 Coeff:     -0.333D-05-0.284D-05 0.424D-04 0.124D-03-0.277D-04 0.251D-04
 Coeff:      0.170D-03-0.704D-03-0.214D-02 0.683D-03 0.552D-02 0.387D-02
 Coeff:     -0.234D-01-0.663D-01 0.443D-01 0.251D+00-0.139D+00-0.439D+00
 Coeff:      0.306D+00 0.106D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.45D-08 MaxDP=2.52D-05 DE=-5.98D-10 OVMax= 1.32D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.63D-08    CP:  1.00D+00  1.46D+00
 E= -2905.10580284940     Delta-E=       -0.000000000233 Rises=F Damp=F
 DIIS: error= 2.26D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10580284940     IErMin=20 ErrMin= 2.26D-07
 ErrMax= 2.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 6.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-05-0.451D-05-0.113D-05 0.515D-04 0.175D-03 0.193D-03
 Coeff-Com: -0.863D-03-0.892D-03 0.993D-03 0.172D-02 0.943D-03-0.391D-02
 Coeff-Com: -0.191D-01-0.374D-01 0.924D-01 0.779D-01-0.170D+00-0.231D+00
 Coeff-Com:  0.405D+00 0.883D+00
 Coeff:     -0.160D-05-0.451D-05-0.113D-05 0.515D-04 0.175D-03 0.193D-03
 Coeff:     -0.863D-03-0.892D-03 0.993D-03 0.172D-02 0.943D-03-0.391D-02
 Coeff:     -0.191D-01-0.374D-01 0.924D-01 0.779D-01-0.170D+00-0.231D+00
 Coeff:      0.405D+00 0.883D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.98D-08 MaxDP=1.11D-05 DE=-2.33D-10 OVMax= 5.89D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.71D-08    CP:  1.00D+00  1.62D+00  1.56D+00
 E= -2905.10580284933     Delta-E=        0.000000000067 Rises=F Damp=F
 DIIS: error= 2.13D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10580284940     IErMin=20 ErrMin= 2.13D-07
 ErrMax= 2.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-12 BMatP= 2.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-05-0.114D-04-0.162D-04-0.917D-04 0.120D-04 0.305D-03
 Coeff-Com:  0.360D-03-0.277D-03-0.952D-03-0.827D-03 0.423D-02 0.138D-01
 Coeff-Com: -0.569D-02-0.569D-01 0.268D-01 0.105D+00-0.640D-01-0.291D+00
 Coeff-Com: -0.586D-02 0.128D+01
 Coeff:      0.108D-05-0.114D-04-0.162D-04-0.917D-04 0.120D-04 0.305D-03
 Coeff:      0.360D-03-0.277D-03-0.952D-03-0.827D-03 0.423D-02 0.138D-01
 Coeff:     -0.569D-02-0.569D-01 0.268D-01 0.105D+00-0.640D-01-0.291D+00
 Coeff:     -0.586D-02 0.128D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.42D-08 MaxDP=6.33D-06 DE= 6.73D-11 OVMax= 4.09D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.21D-08    CP:  1.00D+00  1.70D+00  1.87D+00  1.50D+00
 E= -2905.10580284943     Delta-E=       -0.000000000094 Rises=F Damp=F
 DIIS: error= 1.79D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10580284943     IErMin=20 ErrMin= 1.79D-07
 ErrMax= 1.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-12 BMatP= 8.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-05-0.113D-04-0.541D-04-0.866D-04 0.287D-03 0.277D-03
 Coeff-Com: -0.336D-03-0.569D-03-0.120D-03 0.234D-02 0.637D-02 0.651D-02
 Coeff-Com: -0.338D-01-0.129D-01 0.673D-01 0.458D-01-0.167D+00-0.266D+00
 Coeff-Com:  0.212D+00 0.114D+01
 Coeff:     -0.232D-05-0.113D-04-0.541D-04-0.866D-04 0.287D-03 0.277D-03
 Coeff:     -0.336D-03-0.569D-03-0.120D-03 0.234D-02 0.637D-02 0.651D-02
 Coeff:     -0.338D-01-0.129D-01 0.673D-01 0.458D-01-0.167D+00-0.266D+00
 Coeff:      0.212D+00 0.114D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=3.18D-06 DE=-9.37D-11 OVMax= 3.02D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.84D-09    CP:  1.00D+00  1.72D+00  1.98D+00  1.85D+00  1.44D+00
 E= -2905.10580284943     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 1.48D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10580284943     IErMin=20 ErrMin= 1.48D-07
 ErrMax= 1.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-12 BMatP= 5.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-05 0.574D-04-0.342D-04-0.165D-03-0.741D-04 0.217D-03
 Coeff-Com:  0.311D-03 0.173D-03-0.255D-02-0.702D-02 0.798D-02 0.305D-01
 Coeff-Com: -0.242D-01-0.630D-01 0.529D-01 0.202D+00-0.666D-02-0.959D+00
 Coeff-Com: -0.556D-01 0.182D+01
 Coeff:     -0.284D-05 0.574D-04-0.342D-04-0.165D-03-0.741D-04 0.217D-03
 Coeff:      0.311D-03 0.173D-03-0.255D-02-0.702D-02 0.798D-02 0.305D-01
 Coeff:     -0.242D-01-0.630D-01 0.529D-01 0.202D+00-0.666D-02-0.959D+00
 Coeff:     -0.556D-01 0.182D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.45D-08 MaxDP=1.85D-06 DE=-1.82D-12 OVMax= 4.59D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  8.03D-09    CP:  1.00D+00  1.72D+00  2.06D+00  2.09D+00  1.94D+00
                    CP:  2.51D+00
 E= -2905.10580284937     Delta-E=        0.000000000064 Rises=F Damp=F
 DIIS: error= 9.34D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10580284943     IErMin=20 ErrMin= 9.34D-08
 ErrMax= 9.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 3.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.736D-04 0.227D-03-0.289D-03-0.522D-03 0.295D-03 0.692D-03
 Coeff-Com:  0.297D-03-0.246D-02-0.582D-02-0.376D-02 0.288D-01 0.649D-02
 Coeff-Com: -0.571D-01-0.229D-01 0.145D+00 0.177D+00-0.274D+00-0.807D+00
 Coeff-Com:  0.156D+00 0.166D+01
 Coeff:      0.736D-04 0.227D-03-0.289D-03-0.522D-03 0.295D-03 0.692D-03
 Coeff:      0.297D-03-0.246D-02-0.582D-02-0.376D-02 0.288D-01 0.649D-02
 Coeff:     -0.571D-01-0.229D-01 0.145D+00 0.177D+00-0.274D+00-0.807D+00
 Coeff:      0.156D+00 0.166D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.63D-08 MaxDP=3.40D-06 DE= 6.37D-11 OVMax= 4.81D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  9.19D-09    CP:  1.00D+00  1.71D+00  2.05D+00  2.35D+00  2.57D+00
                    CP:  3.00D+00  1.83D+00
 E= -2905.10580284948     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 3.66D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10580284948     IErMin=20 ErrMin= 3.66D-08
 ErrMax= 3.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-13 BMatP= 1.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-04-0.280D-05 0.778D-04-0.150D-05-0.222D-03-0.273D-03
 Coeff-Com:  0.121D-02 0.330D-02-0.540D-02-0.112D-01 0.155D-01 0.195D-01
 Coeff-Com: -0.368D-01-0.585D-01 0.546D-01 0.358D+00-0.209D+00-0.686D+00
 Coeff-Com:  0.407D+00 0.115D+01
 Coeff:      0.182D-04-0.280D-05 0.778D-04-0.150D-05-0.222D-03-0.273D-03
 Coeff:      0.121D-02 0.330D-02-0.540D-02-0.112D-01 0.155D-01 0.195D-01
 Coeff:     -0.368D-01-0.585D-01 0.546D-01 0.358D+00-0.209D+00-0.686D+00
 Coeff:      0.407D+00 0.115D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.61D-09 MaxDP=2.07D-06 DE=-1.12D-10 OVMax= 2.18D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.78D-09    CP:  1.00D+00  1.70D+00  2.03D+00  2.44D+00  2.86D+00
                    CP:  3.00D+00  2.32D+00  1.58D+00
 E= -2905.10580284937     Delta-E=        0.000000000106 Rises=F Damp=F
 DIIS: error= 1.03D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10580284948     IErMin=20 ErrMin= 1.03D-08
 ErrMax= 1.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 4.21D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-04 0.715D-06-0.799D-04-0.448D-05 0.134D-03 0.675D-03
 Coeff-Com:  0.663D-03-0.131D-02-0.519D-02 0.253D-02 0.133D-01-0.437D-02
 Coeff-Com: -0.429D-01-0.202D-01 0.171D+00 0.121D+00-0.321D+00-0.237D+00
 Coeff-Com:  0.534D+00 0.789D+00
 Coeff:      0.222D-04 0.715D-06-0.799D-04-0.448D-05 0.134D-03 0.675D-03
 Coeff:      0.663D-03-0.131D-02-0.519D-02 0.253D-02 0.133D-01-0.437D-02
 Coeff:     -0.429D-01-0.202D-01 0.171D+00 0.121D+00-0.321D+00-0.237D+00
 Coeff:      0.534D+00 0.789D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.01D-09 MaxDP=6.00D-07 DE= 1.06D-10 OVMax= 7.20D-07

 Error on total polarization charges =  0.01727
 SCF Done:  E(UBHandHLYP) =  -2905.10580285     A.U. after   29 cycles
            NFock= 29  Conv=0.30D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900719405626D+03 PE=-1.117538201754D+04 EE= 3.219001943579D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Fri Aug  6 10:32:59 2021, MaxMem=  4294967296 cpu:     13642.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11094791D+03


 **** Warning!!: The largest beta MO coefficient is  0.10902235D+03

 Leave Link  801 at Fri Aug  6 10:32:59 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Aug  6 10:33:00 2021, MaxMem=  4294967296 cpu:        21.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Aug  6 10:33:00 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Aug  6 10:47:39 2021, MaxMem=  4294967296 cpu:     14013.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.72D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.45D+01 5.16D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.28D-01 1.65D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.67D-03 7.58D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.62D-05 6.33D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.53D-07 4.99D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.89D-09 4.01D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.58D-11 3.93D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.46D-13 4.54D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.37D-15 5.39D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.52D-15 1.70D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 1.07D-15 1.83D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 6.11D-16 1.62D-09.
      3 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 4.23D-15 3.91D-09.
      3 vectors produced by pass 14 Test12= 8.78D-14 1.00D-09 XBig12= 2.85D-15 2.31D-09.
      3 vectors produced by pass 15 Test12= 8.78D-14 1.00D-09 XBig12= 2.75D-15 2.96D-09.
      1 vectors produced by pass 16 Test12= 8.78D-14 1.00D-09 XBig12= 8.84D-16 1.72D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   886 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.10 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug  6 12:15:34 2021, MaxMem=  4294967296 cpu:     84310.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37777-102.75027 -39.75183 -34.83586 -34.82237
 Alpha  occ. eigenvalues --  -34.79663 -19.77458 -19.76231 -19.73374 -19.71568
 Alpha  occ. eigenvalues --  -14.85990 -14.85588 -10.78292 -10.76855 -10.67000
 Alpha  occ. eigenvalues --  -10.66285 -10.61171 -10.60911 -10.57813 -10.57766
 Alpha  occ. eigenvalues --  -10.57233 -10.57154  -9.82681  -7.47757  -7.47425
 Alpha  occ. eigenvalues --   -7.47411  -4.78013  -3.24063  -3.21432  -3.16271
 Alpha  occ. eigenvalues --   -1.32381  -1.30806  -1.22493  -1.20943  -1.08921
 Alpha  occ. eigenvalues --   -1.08458  -0.93955  -0.93701  -0.86981  -0.86345
 Alpha  occ. eigenvalues --   -0.85356  -0.80128  -0.79765  -0.75821  -0.74946
 Alpha  occ. eigenvalues --   -0.69900  -0.69556  -0.67418  -0.66471  -0.65128
 Alpha  occ. eigenvalues --   -0.63916  -0.63044  -0.60218  -0.59150  -0.58485
 Alpha  occ. eigenvalues --   -0.58298  -0.57729  -0.57267  -0.55831  -0.55045
 Alpha  occ. eigenvalues --   -0.54087  -0.53872  -0.53224  -0.53048  -0.52613
 Alpha  occ. eigenvalues --   -0.52001  -0.50137  -0.49361  -0.48018  -0.47745
 Alpha  occ. eigenvalues --   -0.46687  -0.46065  -0.45658  -0.45178  -0.44910
 Alpha  occ. eigenvalues --   -0.43724  -0.42225  -0.41990  -0.41392  -0.41134
 Alpha  occ. eigenvalues --   -0.40748  -0.40538  -0.40188  -0.39094  -0.34640
 Alpha  occ. eigenvalues --   -0.34596  -0.34401
 Alpha virt. eigenvalues --   -0.00545   0.00426   0.01081   0.01489   0.01818
 Alpha virt. eigenvalues --    0.02216   0.02663   0.03206   0.03426   0.04217
 Alpha virt. eigenvalues --    0.04579   0.04837   0.05209   0.05369   0.05739
 Alpha virt. eigenvalues --    0.05807   0.06638   0.06745   0.07010   0.07664
 Alpha virt. eigenvalues --    0.08062   0.08482   0.08758   0.09162   0.09417
 Alpha virt. eigenvalues --    0.09828   0.10319   0.10576   0.11087   0.11408
 Alpha virt. eigenvalues --    0.11769   0.12165   0.12198   0.12694   0.12792
 Alpha virt. eigenvalues --    0.13125   0.13717   0.13756   0.13938   0.14313
 Alpha virt. eigenvalues --    0.14941   0.14967   0.15143   0.15202   0.15551
 Alpha virt. eigenvalues --    0.15997   0.16063   0.16267   0.16794   0.16954
 Alpha virt. eigenvalues --    0.17176   0.17215   0.17582   0.17846   0.18146
 Alpha virt. eigenvalues --    0.18259   0.18929   0.19123   0.19255   0.19507
 Alpha virt. eigenvalues --    0.19877   0.20033   0.20426   0.20768   0.20936
 Alpha virt. eigenvalues --    0.21407   0.21521   0.21731   0.22162   0.22359
 Alpha virt. eigenvalues --    0.22645   0.22776   0.23161   0.23783   0.24146
 Alpha virt. eigenvalues --    0.24577   0.25066   0.25306   0.25350   0.25760
 Alpha virt. eigenvalues --    0.26608   0.26813   0.27202   0.27548   0.27839
 Alpha virt. eigenvalues --    0.28191   0.28358   0.29089   0.29263   0.29620
 Alpha virt. eigenvalues --    0.30080   0.30503   0.30906   0.31191   0.31903
 Alpha virt. eigenvalues --    0.32211   0.32404   0.32545   0.33136   0.33398
 Alpha virt. eigenvalues --    0.33764   0.34095   0.34358   0.34909   0.35282
 Alpha virt. eigenvalues --    0.35780   0.35872   0.36435   0.36809   0.37047
 Alpha virt. eigenvalues --    0.37745   0.37806   0.38434   0.38554   0.39250
 Alpha virt. eigenvalues --    0.39549   0.40081   0.40528   0.41076   0.41547
 Alpha virt. eigenvalues --    0.42338   0.42848   0.43034   0.44105   0.44981
 Alpha virt. eigenvalues --    0.45173   0.45977   0.46414   0.47117   0.47695
 Alpha virt. eigenvalues --    0.48139   0.48772   0.49574   0.50078   0.50448
 Alpha virt. eigenvalues --    0.51046   0.51934   0.52064   0.53045   0.53368
 Alpha virt. eigenvalues --    0.53619   0.55183   0.55281   0.56084   0.56620
 Alpha virt. eigenvalues --    0.57794   0.58436   0.59660   0.59797   0.60553
 Alpha virt. eigenvalues --    0.61211   0.62071   0.62451   0.63118   0.64035
 Alpha virt. eigenvalues --    0.64648   0.65387   0.65679   0.66222   0.67588
 Alpha virt. eigenvalues --    0.68541   0.69117   0.70210   0.70259   0.71322
 Alpha virt. eigenvalues --    0.72588   0.73112   0.73292   0.73713   0.74779
 Alpha virt. eigenvalues --    0.75310   0.75829   0.76034   0.76143   0.77244
 Alpha virt. eigenvalues --    0.77446   0.77878   0.78253   0.79021   0.79756
 Alpha virt. eigenvalues --    0.80145   0.80861   0.81336   0.82323   0.82789
 Alpha virt. eigenvalues --    0.83278   0.83532   0.83739   0.84322   0.85005
 Alpha virt. eigenvalues --    0.85824   0.86306   0.87095   0.87505   0.88568
 Alpha virt. eigenvalues --    0.89530   0.90349   0.93248   0.93941   0.96452
 Alpha virt. eigenvalues --    0.97415   0.98372   0.98998   1.00563   1.02159
 Alpha virt. eigenvalues --    1.04471   1.05896   1.06609   1.07222   1.08054
 Alpha virt. eigenvalues --    1.08191   1.09999   1.10165   1.12429   1.13598
 Alpha virt. eigenvalues --    1.15186   1.15520   1.16395   1.17619   1.18923
 Alpha virt. eigenvalues --    1.19841   1.20768   1.21700   1.22704   1.23303
 Alpha virt. eigenvalues --    1.24862   1.26038   1.26463   1.28416   1.29913
 Alpha virt. eigenvalues --    1.31185   1.31611   1.32990   1.34304   1.34556
 Alpha virt. eigenvalues --    1.35636   1.36995   1.37890   1.39090   1.40801
 Alpha virt. eigenvalues --    1.41504   1.42892   1.45544   1.48490   1.49412
 Alpha virt. eigenvalues --    1.50440   1.51864   1.53469   1.54258   1.54987
 Alpha virt. eigenvalues --    1.55703   1.56528   1.56550   1.56942   1.57877
 Alpha virt. eigenvalues --    1.59307   1.60755   1.61083   1.61659   1.62766
 Alpha virt. eigenvalues --    1.63999   1.64219   1.65830   1.66187   1.66788
 Alpha virt. eigenvalues --    1.67946   1.68352   1.68971   1.69775   1.71025
 Alpha virt. eigenvalues --    1.71915   1.72584   1.73265   1.74000   1.75010
 Alpha virt. eigenvalues --    1.75325   1.76252   1.76862   1.77265   1.77862
 Alpha virt. eigenvalues --    1.79629   1.80618   1.81469   1.82722   1.83546
 Alpha virt. eigenvalues --    1.84504   1.84676   1.85945   1.87652   1.88431
 Alpha virt. eigenvalues --    1.89152   1.89880   1.90378   1.91115   1.91289
 Alpha virt. eigenvalues --    1.92914   1.93918   1.94560   1.95614   1.96518
 Alpha virt. eigenvalues --    1.97511   1.99327   1.99960   2.01768   2.02142
 Alpha virt. eigenvalues --    2.03584   2.04331   2.07108   2.07741   2.08640
 Alpha virt. eigenvalues --    2.10526   2.11618   2.12290   2.14088   2.14233
 Alpha virt. eigenvalues --    2.15958   2.16829   2.18701   2.19076   2.20096
 Alpha virt. eigenvalues --    2.21071   2.21635   2.23240   2.24571   2.25387
 Alpha virt. eigenvalues --    2.26783   2.27885   2.28636   2.29631   2.30023
 Alpha virt. eigenvalues --    2.33716   2.34239   2.35842   2.38699   2.40368
 Alpha virt. eigenvalues --    2.40767   2.44004   2.45898   2.46896   2.47312
 Alpha virt. eigenvalues --    2.49032   2.50985   2.52595   2.53395   2.56748
 Alpha virt. eigenvalues --    2.58395   2.59736   2.60556   2.61337   2.62964
 Alpha virt. eigenvalues --    2.63143   2.64167   2.64625   2.64723   2.65474
 Alpha virt. eigenvalues --    2.66152   2.66636   2.67579   2.67911   2.68996
 Alpha virt. eigenvalues --    2.71263   2.72059   2.73623   2.73934   2.74453
 Alpha virt. eigenvalues --    2.74881   2.76197   2.77477   2.77988   2.78971
 Alpha virt. eigenvalues --    2.80523   2.80800   2.82465   2.83692   2.84257
 Alpha virt. eigenvalues --    2.85199   2.85639   2.88210   2.89083   2.90102
 Alpha virt. eigenvalues --    2.91798   2.92883   2.95355   2.96298   2.97877
 Alpha virt. eigenvalues --    2.98491   3.00041   3.00861   3.02703   3.03823
 Alpha virt. eigenvalues --    3.05166   3.06849   3.08365   3.09181   3.09855
 Alpha virt. eigenvalues --    3.12005   3.13315   3.15038   3.16456   3.16869
 Alpha virt. eigenvalues --    3.17760   3.18857   3.20999   3.24169   3.26082
 Alpha virt. eigenvalues --    3.27483   3.30605   3.31366   3.32787   3.33716
 Alpha virt. eigenvalues --    3.35879   3.36324   3.38736   3.40409   3.42448
 Alpha virt. eigenvalues --    3.44737   3.48094   3.50293   3.60278   3.61543
 Alpha virt. eigenvalues --    3.71233   3.73919   3.75431   3.76414   3.83439
 Alpha virt. eigenvalues --    3.85269   3.94617   3.94821   3.95105   3.95454
 Alpha virt. eigenvalues --    3.98108   3.98647   3.99484   3.99849   4.00604
 Alpha virt. eigenvalues --    4.01670   4.02514   4.03374   4.04443   4.06241
 Alpha virt. eigenvalues --    4.07664   4.08167   4.09875   4.11639   4.15838
 Alpha virt. eigenvalues --    4.24545   4.25144   4.25526   4.26996   4.31298
 Alpha virt. eigenvalues --    4.39572   4.41937   4.46456   4.47499   4.50401
 Alpha virt. eigenvalues --    4.54385   4.88123   4.89390   4.98559   4.99376
 Alpha virt. eigenvalues --    5.18105   5.19852   5.24820   5.29088   5.46758
 Alpha virt. eigenvalues --    5.48671   5.60260   5.62576   5.85620   5.86575
 Alpha virt. eigenvalues --    6.11451   6.13974   7.62375   7.65662   7.67001
 Alpha virt. eigenvalues --    7.73828   7.79917  10.07824  10.14300  10.20282
 Alpha virt. eigenvalues --   10.29403  24.21085  24.21468  24.24029  24.26297
 Alpha virt. eigenvalues --   24.27086  24.29089  24.41971  24.42347  24.42597
 Alpha virt. eigenvalues --   24.43242  26.30895  26.52040  26.82754  32.99495
 Alpha virt. eigenvalues --   36.09956  36.12410  43.73206  43.77698  43.84347
 Alpha virt. eigenvalues --   50.48635  50.50559  50.61383  50.62837 185.52620
 Alpha virt. eigenvalues --  217.12715 982.31756
  Beta  occ. eigenvalues -- -325.37774-102.74952 -39.72257 -34.79635 -34.79264
  Beta  occ. eigenvalues --  -34.78818 -19.77452 -19.76232 -19.73208 -19.71558
  Beta  occ. eigenvalues --  -14.85775 -14.85370 -10.78296 -10.76854 -10.67002
  Beta  occ. eigenvalues --  -10.66292 -10.61166 -10.60904 -10.57811 -10.57766
  Beta  occ. eigenvalues --  -10.57232 -10.57152  -9.82606  -7.47504  -7.47381
  Beta  occ. eigenvalues --   -7.47369  -4.71532  -3.14061  -3.13205  -3.12551
  Beta  occ. eigenvalues --   -1.32280  -1.30800  -1.22267  -1.20928  -1.08573
  Beta  occ. eigenvalues --   -1.08123  -0.93874  -0.93626  -0.86573  -0.86134
  Beta  occ. eigenvalues --   -0.85322  -0.80125  -0.79751  -0.75686  -0.74886
  Beta  occ. eigenvalues --   -0.69848  -0.69470  -0.66604  -0.66232  -0.64723
  Beta  occ. eigenvalues --   -0.63788  -0.60211  -0.58961  -0.58671  -0.58108
  Beta  occ. eigenvalues --   -0.57420  -0.56955  -0.54812  -0.54556  -0.53072
  Beta  occ. eigenvalues --   -0.52514  -0.52422  -0.51510  -0.51411  -0.50826
  Beta  occ. eigenvalues --   -0.49943  -0.49113  -0.48198  -0.47762  -0.46457
  Beta  occ. eigenvalues --   -0.46077  -0.45509  -0.45210  -0.44741  -0.43611
  Beta  occ. eigenvalues --   -0.43066  -0.41872  -0.41355  -0.41132  -0.40665
  Beta  occ. eigenvalues --   -0.40539  -0.39901  -0.39143  -0.37539  -0.34354
  Beta  occ. eigenvalues --   -0.34153
  Beta virt. eigenvalues --   -0.03771  -0.00472   0.00451   0.01087   0.01495
  Beta virt. eigenvalues --    0.01826   0.02227   0.02682   0.03216   0.03434
  Beta virt. eigenvalues --    0.04227   0.04595   0.04848   0.05255   0.05376
  Beta virt. eigenvalues --    0.05756   0.05816   0.06646   0.06781   0.07028
  Beta virt. eigenvalues --    0.07672   0.08073   0.08497   0.08783   0.09198
  Beta virt. eigenvalues --    0.09430   0.09846   0.10333   0.10595   0.11099
  Beta virt. eigenvalues --    0.11422   0.11783   0.12207   0.12248   0.12697
  Beta virt. eigenvalues --    0.12816   0.13141   0.13733   0.13764   0.13969
  Beta virt. eigenvalues --    0.14325   0.14958   0.14988   0.15165   0.15259
  Beta virt. eigenvalues --    0.15611   0.16010   0.16069   0.16294   0.16808
  Beta virt. eigenvalues --    0.16985   0.17219   0.17258   0.17598   0.17856
  Beta virt. eigenvalues --    0.18160   0.18271   0.18971   0.19184   0.19271
  Beta virt. eigenvalues --    0.19537   0.19903   0.20040   0.20455   0.20822
  Beta virt. eigenvalues --    0.20967   0.21417   0.21597   0.21762   0.22224
  Beta virt. eigenvalues --    0.22390   0.22673   0.22823   0.23218   0.23823
  Beta virt. eigenvalues --    0.24185   0.24596   0.25087   0.25338   0.25374
  Beta virt. eigenvalues --    0.25826   0.26635   0.26835   0.27250   0.27592
  Beta virt. eigenvalues --    0.27874   0.28225   0.28390   0.29124   0.29287
  Beta virt. eigenvalues --    0.29654   0.30135   0.30534   0.30930   0.31231
  Beta virt. eigenvalues --    0.31924   0.32254   0.32431   0.32601   0.33186
  Beta virt. eigenvalues --    0.33485   0.33806   0.34111   0.34377   0.34943
  Beta virt. eigenvalues --    0.35322   0.35805   0.35940   0.36500   0.36830
  Beta virt. eigenvalues --    0.37126   0.37761   0.37833   0.38476   0.38635
  Beta virt. eigenvalues --    0.39278   0.39648   0.40142   0.40602   0.41098
  Beta virt. eigenvalues --    0.41590   0.42359   0.42894   0.43064   0.44122
  Beta virt. eigenvalues --    0.45018   0.45231   0.45994   0.46472   0.47145
  Beta virt. eigenvalues --    0.47787   0.48181   0.48791   0.49613   0.50112
  Beta virt. eigenvalues --    0.50477   0.51125   0.52011   0.52150   0.53188
  Beta virt. eigenvalues --    0.53486   0.53699   0.55224   0.55338   0.56229
  Beta virt. eigenvalues --    0.56732   0.57888   0.58502   0.59718   0.59853
  Beta virt. eigenvalues --    0.60593   0.61255   0.62084   0.62488   0.63145
  Beta virt. eigenvalues --    0.64118   0.64691   0.65429   0.65753   0.66265
  Beta virt. eigenvalues --    0.67637   0.68576   0.69186   0.70236   0.70333
  Beta virt. eigenvalues --    0.71335   0.72618   0.73138   0.73344   0.73764
  Beta virt. eigenvalues --    0.74844   0.75356   0.75850   0.76051   0.76153
  Beta virt. eigenvalues --    0.77311   0.77468   0.77902   0.78314   0.79057
  Beta virt. eigenvalues --    0.79836   0.80181   0.80974   0.81372   0.82369
  Beta virt. eigenvalues --    0.82820   0.83294   0.83583   0.83793   0.84444
  Beta virt. eigenvalues --    0.85027   0.85873   0.86373   0.87127   0.87547
  Beta virt. eigenvalues --    0.88763   0.89586   0.90509   0.93344   0.94275
  Beta virt. eigenvalues --    0.96549   0.97561   0.98443   0.99059   1.00616
  Beta virt. eigenvalues --    1.02262   1.04669   1.05986   1.06634   1.07340
  Beta virt. eigenvalues --    1.08113   1.08302   1.10234   1.10409   1.12524
  Beta virt. eigenvalues --    1.13846   1.15233   1.15667   1.16446   1.17801
  Beta virt. eigenvalues --    1.19015   1.19878   1.20796   1.21897   1.22754
  Beta virt. eigenvalues --    1.23469   1.24904   1.26090   1.26517   1.28462
  Beta virt. eigenvalues --    1.29959   1.31219   1.31819   1.33033   1.34376
  Beta virt. eigenvalues --    1.34628   1.35725   1.37032   1.37959   1.39132
  Beta virt. eigenvalues --    1.41003   1.41629   1.43054   1.45632   1.48537
  Beta virt. eigenvalues --    1.49484   1.50525   1.51949   1.53592   1.54287
  Beta virt. eigenvalues --    1.55008   1.55715   1.56553   1.56603   1.56968
  Beta virt. eigenvalues --    1.57930   1.59352   1.60843   1.61230   1.61881
  Beta virt. eigenvalues --    1.62880   1.64056   1.64417   1.66156   1.66265
  Beta virt. eigenvalues --    1.66827   1.67974   1.68384   1.69064   1.69832
  Beta virt. eigenvalues --    1.71088   1.71940   1.72596   1.73286   1.74025
  Beta virt. eigenvalues --    1.75245   1.75482   1.76346   1.76942   1.77305
  Beta virt. eigenvalues --    1.77936   1.79697   1.80710   1.81531   1.82825
  Beta virt. eigenvalues --    1.83647   1.84558   1.84758   1.86045   1.87863
  Beta virt. eigenvalues --    1.88529   1.89221   1.89927   1.90551   1.91291
  Beta virt. eigenvalues --    1.91372   1.93009   1.93993   1.94719   1.95792
  Beta virt. eigenvalues --    1.96929   1.97873   1.99442   2.00185   2.02125
  Beta virt. eigenvalues --    2.02295   2.03812   2.04408   2.07194   2.07953
  Beta virt. eigenvalues --    2.08701   2.10621   2.11686   2.12408   2.14254
  Beta virt. eigenvalues --    2.14623   2.16041   2.16949   2.18776   2.19249
  Beta virt. eigenvalues --    2.20179   2.21153   2.21720   2.23343   2.24659
  Beta virt. eigenvalues --    2.25456   2.27012   2.28169   2.28706   2.30053
  Beta virt. eigenvalues --    2.30170   2.34086   2.35240   2.36309   2.38979
  Beta virt. eigenvalues --    2.40677   2.41385   2.44122   2.45943   2.47128
  Beta virt. eigenvalues --    2.47818   2.49210   2.51586   2.52699   2.53541
  Beta virt. eigenvalues --    2.56917   2.58506   2.59753   2.60668   2.61437
  Beta virt. eigenvalues --    2.62988   2.63198   2.64258   2.64679   2.64869
  Beta virt. eigenvalues --    2.65517   2.66178   2.66713   2.67758   2.67957
  Beta virt. eigenvalues --    2.69113   2.71493   2.72104   2.73741   2.74114
  Beta virt. eigenvalues --    2.74595   2.74964   2.76225   2.77576   2.78181
  Beta virt. eigenvalues --    2.79022   2.80594   2.80867   2.82473   2.83730
  Beta virt. eigenvalues --    2.84282   2.85223   2.85665   2.88259   2.89113
  Beta virt. eigenvalues --    2.90128   2.91950   2.92940   2.95416   2.96396
  Beta virt. eigenvalues --    2.97902   2.98573   3.00085   3.00984   3.02751
  Beta virt. eigenvalues --    3.03888   3.05224   3.06968   3.08402   3.09486
  Beta virt. eigenvalues --    3.09914   3.12093   3.13359   3.15086   3.16492
  Beta virt. eigenvalues --    3.16893   3.17825   3.18870   3.21078   3.24288
  Beta virt. eigenvalues --    3.26142   3.27600   3.30664   3.31470   3.32805
  Beta virt. eigenvalues --    3.33739   3.35939   3.36422   3.38788   3.40500
  Beta virt. eigenvalues --    3.42474   3.44846   3.48196   3.50319   3.60302
  Beta virt. eigenvalues --    3.61559   3.71362   3.74007   3.75575   3.76475
  Beta virt. eigenvalues --    3.83565   3.85308   3.94647   3.94828   3.95110
  Beta virt. eigenvalues --    3.95475   3.98119   3.98662   3.99536   4.00058
  Beta virt. eigenvalues --    4.00860   4.02035   4.03162   4.04066   4.05742
  Beta virt. eigenvalues --    4.07648   4.07951   4.09094   4.12198   4.16140
  Beta virt. eigenvalues --    4.20337   4.24730   4.25596   4.25967   4.27137
  Beta virt. eigenvalues --    4.33047   4.40017   4.42221   4.46467   4.47538
  Beta virt. eigenvalues --    4.50626   4.54596   4.88248   4.89520   4.98668
  Beta virt. eigenvalues --    4.99490   5.18102   5.19852   5.24933   5.29112
  Beta virt. eigenvalues --    5.47081   5.48711   5.60298   5.62580   5.85675
  Beta virt. eigenvalues --    5.86590   6.11534   6.14039   7.64408   7.67284
  Beta virt. eigenvalues --    7.68755   7.75847   7.90560  10.07958  10.16952
  Beta virt. eigenvalues --   10.23179  10.32754  24.21084  24.21466  24.24026
  Beta virt. eigenvalues --   24.26299  24.27086  24.29092  24.41972  24.42348
  Beta virt. eigenvalues --   24.42598  24.43243  26.30933  26.52078  26.82926
  Beta virt. eigenvalues --   33.02328  36.10139  36.12595  43.75237  43.79954
  Beta virt. eigenvalues --   43.86930  50.48663  50.50563  50.61492  50.62843
  Beta virt. eigenvalues --  185.53622 217.12771 982.31944
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   17.724124  -3.172074  -0.374112   0.009105   0.044081  -0.065330
     2  C   -3.172074   8.069011  -0.017350  -0.024452  -0.078737   0.080528
     3  C   -0.374112  -0.017350   5.923577   0.399418   0.413288   0.386231
     4  H    0.009105  -0.024452   0.399418   0.563248  -0.014495  -0.048249
     5  H    0.044081  -0.078737   0.413288  -0.014495   0.534425  -0.037044
     6  H   -0.065330   0.080528   0.386231  -0.048249  -0.037044   0.534890
     7  C    0.904338  -0.544583  -0.340105   0.002821  -0.007712  -0.013467
     8  H   -0.171020   0.020076   0.029661  -0.003871   0.001849  -0.003380
     9  H    0.004849   0.062119  -0.006397  -0.002345   0.004473   0.005248
    10  H    0.027509  -0.069867  -0.002209   0.001040  -0.003353   0.004880
    11  C   -7.076489   0.665408   0.435448   0.003825  -0.004963  -0.020691
    12  O    0.192834  -0.010345  -0.014279   0.000465  -0.000057   0.000939
    13  N   -1.709062  -0.063727   0.109469  -0.009210  -0.010479   0.009332
    14  H   -0.059565   0.010115   0.012742  -0.000428  -0.000631   0.001489
    15  H   -0.079715   0.077922  -0.014783   0.000568   0.001313  -0.000053
    16  Cu   1.137843  -0.012412  -0.072937   0.001252  -0.000668  -0.006190
    17  H    0.000643  -0.000273  -0.000002  -0.000004   0.000001  -0.000003
    18  H   -0.000190  -0.000110   0.000010  -0.000006   0.000000   0.000002
    19  H    0.001932  -0.000025   0.000008   0.000002   0.000001  -0.000003
    20  C    0.004235  -0.000635   0.000008  -0.000001  -0.000004   0.000015
    21  C    0.003800  -0.003996  -0.000063   0.000037  -0.000002  -0.000074
    22  H   -0.000998  -0.000003  -0.000006  -0.000002   0.000000  -0.000001
    23  C   -0.005079   0.000548  -0.000049  -0.000009  -0.000001   0.000011
    24  H   -0.001474   0.000368   0.000024   0.000001   0.000000   0.000003
    25  O   -0.004171   0.000852   0.000001  -0.000003   0.000003   0.000002
    26  C    0.035162  -0.016717   0.004079  -0.000501   0.000317  -0.000257
    27  H   -0.000523   0.000004  -0.000003   0.000000   0.000000   0.000001
    28  N   -0.159755   0.014132  -0.000947  -0.000167  -0.000051   0.000261
    29  C    0.089436   0.000052  -0.007290   0.000461  -0.000566   0.000341
    30  O    0.052686  -0.003726  -0.000401   0.000002   0.000029   0.000089
    31  H    0.001937  -0.001103  -0.000335   0.000005  -0.000019  -0.000012
    32  H    0.000606  -0.000053   0.000000   0.000000   0.000000   0.000000
    33  Cl  -0.461770  -0.019398   0.012913  -0.002675   0.000136   0.001102
    34  H   -0.136136   0.586255  -0.065183  -0.012681  -0.011506   0.010112
    35  H    0.347634  -0.003124  -0.088964  -0.018208   0.002813   0.002362
    36  O    0.038109  -0.035540   0.045500   0.003062   0.001636  -0.014667
    37  H   -0.146997   0.020174  -0.006119   0.000455  -0.000408  -0.001206
    38  H    0.003174   0.000161   0.000055  -0.000002   0.000019  -0.000056
    39  H    0.001539   0.001537  -0.000169   0.000182   0.000003  -0.000048
    40  H   -0.063777   0.004693   0.000654  -0.000005   0.000029  -0.000037
               7          8          9         10         11         12
     1  C    0.904338  -0.171020   0.004849   0.027509  -7.076489   0.192834
     2  C   -0.544583   0.020076   0.062119  -0.069867   0.665408  -0.010345
     3  C   -0.340105   0.029661  -0.006397  -0.002209   0.435448  -0.014279
     4  H    0.002821  -0.003871  -0.002345   0.001040   0.003825   0.000465
     5  H   -0.007712   0.001849   0.004473  -0.003353  -0.004963  -0.000057
     6  H   -0.013467  -0.003380   0.005248   0.004880  -0.020691   0.000939
     7  C    6.127320   0.343222   0.377541   0.420351  -0.596636   0.007595
     8  H    0.343222   0.607600  -0.049455  -0.028092   0.096997  -0.003577
     9  H    0.377541  -0.049455   0.514304  -0.020150  -0.058070   0.003120
    10  H    0.420351  -0.028092  -0.020150   0.510935  -0.025602  -0.000372
    11  C   -0.596636   0.096997  -0.058070  -0.025602  11.561630   0.108498
    12  O    0.007595  -0.003577   0.003120  -0.000372   0.108498   8.023983
    13  N   -0.077911   0.034936  -0.025908   0.003614   1.151099  -0.031351
    14  H    0.003837   0.005496  -0.001445   0.000507   0.014386   0.004353
    15  H   -0.012104  -0.004925   0.001869  -0.002039   0.051923  -0.010814
    16  Cu   0.126615   0.016556   0.002666  -0.000601  -1.516814   0.163719
    17  H   -0.000159  -0.000022   0.000055  -0.000023   0.002083  -0.000264
    18  H   -0.000052  -0.000028   0.000006  -0.000001   0.000957   0.000266
    19  H   -0.000004  -0.000002   0.000010  -0.000002  -0.001338   0.000288
    20  C    0.000270   0.000067  -0.000083   0.000024  -0.010765  -0.000035
    21  C   -0.000671   0.000277   0.000156  -0.000076  -0.000814   0.010224
    22  H   -0.000064   0.000049   0.000002  -0.000007   0.001630  -0.000409
    23  C   -0.000029   0.000016  -0.000062   0.000007   0.003630   0.002030
    24  H   -0.000100  -0.000021  -0.000007   0.000013   0.001687   0.000231
    25  O   -0.000322  -0.000579   0.000047  -0.000005   0.005135  -0.000042
    26  C   -0.028009   0.004206   0.004549  -0.003097   0.239222   0.016187
    27  H    0.000009   0.000014  -0.000005   0.000001   0.000189  -0.000038
    28  N   -0.001339   0.000048  -0.000779   0.000200   0.065420  -0.017242
    29  C    0.035535  -0.014987  -0.004444   0.003786  -0.361090   0.021941
    30  O    0.002370   0.000261   0.000770   0.000166  -0.042355  -0.009825
    31  H    0.001650  -0.000967  -0.000163   0.000141  -0.006061   0.000603
    32  H    0.000006  -0.000016   0.000005  -0.000001  -0.000583   0.000086
    33  Cl  -0.013730   0.002860   0.000507  -0.000886   0.587494  -0.043553
    34  H   -0.071452  -0.009916   0.009978  -0.003366  -0.036499  -0.000737
    35  H    0.004342  -0.000296   0.002671  -0.005176  -0.010876  -0.006950
    36  O   -0.024918   0.001669   0.004675   0.000249   0.250254  -0.107266
    37  H   -0.001545   0.001371  -0.004131   0.000050   0.139529  -0.007846
    38  H   -0.000476  -0.001069   0.000604  -0.000054   0.004029   0.004736
    39  H    0.001118   0.000130  -0.000077   0.000058  -0.004671   0.001156
    40  H   -0.003098   0.000048   0.000179  -0.000092   0.078609  -0.010763
              13         14         15         16         17         18
     1  C   -1.709062  -0.059565  -0.079715   1.137843   0.000643  -0.000190
     2  C   -0.063727   0.010115   0.077922  -0.012412  -0.000273  -0.000110
     3  C    0.109469   0.012742  -0.014783  -0.072937  -0.000002   0.000010
     4  H   -0.009210  -0.000428   0.000568   0.001252  -0.000004  -0.000006
     5  H   -0.010479  -0.000631   0.001313  -0.000668   0.000001   0.000000
     6  H    0.009332   0.001489  -0.000053  -0.006190  -0.000003   0.000002
     7  C   -0.077911   0.003837  -0.012104   0.126615  -0.000159  -0.000052
     8  H    0.034936   0.005496  -0.004925   0.016556  -0.000022  -0.000028
     9  H   -0.025908  -0.001445   0.001869   0.002666   0.000055   0.000006
    10  H    0.003614   0.000507  -0.002039  -0.000601  -0.000023  -0.000001
    11  C    1.151099   0.014386   0.051923  -1.516814   0.002083   0.000957
    12  O   -0.031351   0.004353  -0.010814   0.163719  -0.000264   0.000266
    13  N    7.278434   0.354265   0.340714  -0.554806  -0.001562   0.001898
    14  H    0.354265   0.368999  -0.028799  -0.006302  -0.000124  -0.000080
    15  H    0.340714  -0.028799   0.383134  -0.024767  -0.000107   0.000123
    16  Cu  -0.554806  -0.006302  -0.024767  30.553047   0.016498   0.023570
    17  H   -0.001562  -0.000124  -0.000107   0.016498   0.510632  -0.010592
    18  H    0.001898  -0.000080   0.000123   0.023570  -0.010592   0.582278
    19  H   -0.000269   0.000156  -0.000073   0.014192   0.010798  -0.041699
    20  C    0.001484   0.000967  -0.000651   0.043958  -0.085634   0.372248
    21  C    0.026733  -0.000699   0.000637  -0.204666   0.651451   0.032681
    22  H   -0.000424  -0.000124   0.000060   0.000352   0.015350  -0.007214
    23  C    0.004251  -0.000024   0.001067  -0.070321  -0.187915   0.031423
    24  H    0.000678   0.000154   0.000105  -0.012639  -0.011111  -0.003610
    25  O   -0.001668  -0.000543   0.001570  -0.018014  -0.006500  -0.000062
    26  C   -0.222990  -0.005755  -0.002319   0.663137   0.091066  -0.114939
    27  H    0.000070   0.000020   0.000005  -0.008318  -0.012534  -0.034027
    28  N    0.074405  -0.001377   0.004478  -0.216444  -0.035921  -0.001673
    29  C    0.244364  -0.001792  -0.011608  -0.936884  -0.197699   0.039921
    30  O   -0.071193  -0.001765  -0.003483   0.356179   0.003692  -0.001869
    31  H    0.002589  -0.000367  -0.001499  -0.001977  -0.000628   0.000864
    32  H    0.000101  -0.000001  -0.000003   0.001950  -0.012843   0.006373
    33  Cl   0.027243   0.045586   0.005586  -0.366129   0.003898  -0.003192
    34  H   -0.052487  -0.008541   0.001665   0.037071   0.000045  -0.000007
    35  H   -0.022141  -0.009225   0.008799   0.006028   0.000198   0.000233
    36  O   -0.011302  -0.000203  -0.003679   0.000601  -0.000045   0.000012
    37  H    0.009314  -0.000095   0.000782  -0.012567   0.000050  -0.000012
    38  H   -0.002004   0.001375   0.000078   0.032212   0.014171   0.005311
    39  H   -0.018529   0.000177  -0.000369  -0.069709  -0.002304  -0.020368
    40  H    0.006837  -0.002652   0.002850  -0.081915   0.003768  -0.002635
              19         20         21         22         23         24
     1  C    0.001932   0.004235   0.003800  -0.000998  -0.005079  -0.001474
     2  C   -0.000025  -0.000635  -0.003996  -0.000003   0.000548   0.000368
     3  C    0.000008   0.000008  -0.000063  -0.000006  -0.000049   0.000024
     4  H    0.000002  -0.000001   0.000037  -0.000002  -0.000009   0.000001
     5  H    0.000001  -0.000004  -0.000002   0.000000  -0.000001   0.000000
     6  H   -0.000003   0.000015  -0.000074  -0.000001   0.000011   0.000003
     7  C   -0.000004   0.000270  -0.000671  -0.000064  -0.000029  -0.000100
     8  H   -0.000002   0.000067   0.000277   0.000049   0.000016  -0.000021
     9  H    0.000010  -0.000083   0.000156   0.000002  -0.000062  -0.000007
    10  H   -0.000002   0.000024  -0.000076  -0.000007   0.000007   0.000013
    11  C   -0.001338  -0.010765  -0.000814   0.001630   0.003630   0.001687
    12  O    0.000288  -0.000035   0.010224  -0.000409   0.002030   0.000231
    13  N   -0.000269   0.001484   0.026733  -0.000424   0.004251   0.000678
    14  H    0.000156   0.000967  -0.000699  -0.000124  -0.000024   0.000154
    15  H   -0.000073  -0.000651   0.000637   0.000060   0.001067   0.000105
    16  Cu   0.014192   0.043958  -0.204666   0.000352  -0.070321  -0.012639
    17  H    0.010798  -0.085634   0.651451   0.015350  -0.187915  -0.011111
    18  H   -0.041699   0.372248   0.032681  -0.007214   0.031423  -0.003610
    19  H    0.516167   0.374729   0.091202   0.007699  -0.051615  -0.002131
    20  C    0.374729   6.102840  -1.103661  -0.041912  -0.094514   0.034747
    21  C    0.091202  -1.103661  10.571282   0.194662  -0.537007  -0.155644
    22  H    0.007699  -0.041912   0.194662   0.528073   0.308620  -0.048345
    23  C   -0.051615  -0.094514  -0.537007   0.308620   6.271036   0.452086
    24  H   -0.002131   0.034747  -0.155644  -0.048345   0.452086   0.548792
    25  O   -0.000181   0.018977  -0.088947  -0.000246  -0.000199   0.001762
    26  C   -0.007571   0.922772  -4.336937  -0.057812  -0.756041   0.073362
    27  H   -0.032177   0.438337  -0.108492   0.004672   0.019646   0.003378
    28  N   -0.014198  -0.110633   0.067444  -0.010044   0.171899   0.008524
    29  C   -0.053704  -0.134432   0.440966  -0.037116   0.776474  -0.019350
    30  O    0.000352   0.009470  -0.021477   0.002143  -0.030308  -0.000612
    31  H   -0.000867  -0.007886   0.008960   0.000453   0.014846  -0.007889
    32  H    0.001608   0.008712  -0.082384  -0.028999   0.403808  -0.022204
    33  Cl   0.000131  -0.008447  -0.009728   0.000637  -0.004061  -0.000315
    34  H   -0.000011  -0.000081  -0.000254   0.000015  -0.000035  -0.000020
    35  H   -0.000078  -0.000250   0.000744   0.000066   0.000439  -0.000083
    36  O   -0.000003   0.000092  -0.000621  -0.000049   0.000005   0.000027
    37  H    0.000004  -0.000334   0.000436   0.000062  -0.000134   0.000025
    38  H    0.007715  -0.022887   0.092276   0.003109  -0.082382  -0.003059
    39  H    0.002136   0.017276   0.028213   0.000562  -0.024378   0.003463
    40  H   -0.004449  -0.023819   0.048144   0.003470   0.003958   0.000556
              25         26         27         28         29         30
     1  C   -0.004171   0.035162  -0.000523  -0.159755   0.089436   0.052686
     2  C    0.000852  -0.016717   0.000004   0.014132   0.000052  -0.003726
     3  C    0.000001   0.004079  -0.000003  -0.000947  -0.007290  -0.000401
     4  H   -0.000003  -0.000501   0.000000  -0.000167   0.000461   0.000002
     5  H    0.000003   0.000317   0.000000  -0.000051  -0.000566   0.000029
     6  H    0.000002  -0.000257   0.000001   0.000261   0.000341   0.000089
     7  C   -0.000322  -0.028009   0.000009  -0.001339   0.035535   0.002370
     8  H   -0.000579   0.004206   0.000014   0.000048  -0.014987   0.000261
     9  H    0.000047   0.004549  -0.000005  -0.000779  -0.004444   0.000770
    10  H   -0.000005  -0.003097   0.000001   0.000200   0.003786   0.000166
    11  C    0.005135   0.239222   0.000189   0.065420  -0.361090  -0.042355
    12  O   -0.000042   0.016187  -0.000038  -0.017242   0.021941  -0.009825
    13  N   -0.001668  -0.222990   0.000070   0.074405   0.244364  -0.071193
    14  H   -0.000543  -0.005755   0.000020  -0.001377  -0.001792  -0.001765
    15  H    0.001570  -0.002319   0.000005   0.004478  -0.011608  -0.003483
    16  Cu  -0.018014   0.663137  -0.008318  -0.216444  -0.936884   0.356179
    17  H   -0.006500   0.091066  -0.012534  -0.035921  -0.197699   0.003692
    18  H   -0.000062  -0.114939  -0.034027  -0.001673   0.039921  -0.001869
    19  H   -0.000181  -0.007571  -0.032177  -0.014198  -0.053704   0.000352
    20  C    0.018977   0.922772   0.438337  -0.110633  -0.134432   0.009470
    21  C   -0.088947  -4.336937  -0.108492   0.067444   0.440966  -0.021477
    22  H   -0.000246  -0.057812   0.004672  -0.010044  -0.037116   0.002143
    23  C   -0.000199  -0.756041   0.019646   0.171899   0.776474  -0.030308
    24  H    0.001762   0.073362   0.003378   0.008524  -0.019350  -0.000612
    25  O    7.761643   0.147146   0.000952  -0.013430   0.224418  -0.075372
    26  C    0.147146  17.614968  -0.004152  -1.611678  -6.547790   0.171361
    27  H    0.000952  -0.004152   0.537793   0.016014   0.013181   0.000013
    28  N   -0.013430  -1.611678   0.016014   7.180037   0.976839  -0.081910
    29  C    0.224418  -6.547790   0.013181   0.976839  11.152375   0.091274
    30  O   -0.075372   0.171361   0.000013  -0.081910   0.091274   7.883456
    31  H    0.235011  -0.162719  -0.000148   0.006852   0.156126  -0.015095
    32  H   -0.002647   0.035452  -0.003236  -0.008579  -0.001049  -0.000537
    33  Cl  -0.000595   0.271922  -0.000285  -0.079261  -0.319254   0.003957
    34  H    0.000110   0.005505  -0.000002   0.000503  -0.005910   0.000431
    35  H   -0.000004   0.012499   0.000025   0.000892  -0.006016  -0.001553
    36  O   -0.000023  -0.010813  -0.000003  -0.001142   0.013527   0.000331
    37  H    0.000063   0.002966  -0.000003   0.000219  -0.005209   0.000209
    38  H   -0.009285   0.454581  -0.007401  -0.049215  -0.158517  -0.004587
    39  H    0.000834   0.093915   0.002615   0.361272  -0.117304   0.004374
    40  H    0.000466  -0.014202  -0.000972   0.361536  -0.039316   0.002784
              31         32         33         34         35         36
     1  C    0.001937   0.000606  -0.461770  -0.136136   0.347634   0.038109
     2  C   -0.001103  -0.000053  -0.019398   0.586255  -0.003124  -0.035540
     3  C   -0.000335   0.000000   0.012913  -0.065183  -0.088964   0.045500
     4  H    0.000005   0.000000  -0.002675  -0.012681  -0.018208   0.003062
     5  H   -0.000019   0.000000   0.000136  -0.011506   0.002813   0.001636
     6  H   -0.000012   0.000000   0.001102   0.010112   0.002362  -0.014667
     7  C    0.001650   0.000006  -0.013730  -0.071452   0.004342  -0.024918
     8  H   -0.000967  -0.000016   0.002860  -0.009916  -0.000296   0.001669
     9  H   -0.000163   0.000005   0.000507   0.009978   0.002671   0.004675
    10  H    0.000141  -0.000001  -0.000886  -0.003366  -0.005176   0.000249
    11  C   -0.006061  -0.000583   0.587494  -0.036499  -0.010876   0.250254
    12  O    0.000603   0.000086  -0.043553  -0.000737  -0.006950  -0.107266
    13  N    0.002589   0.000101   0.027243  -0.052487  -0.022141  -0.011302
    14  H   -0.000367  -0.000001   0.045586  -0.008541  -0.009225  -0.000203
    15  H   -0.001499  -0.000003   0.005586   0.001665   0.008799  -0.003679
    16  Cu  -0.001977   0.001950  -0.366129   0.037071   0.006028   0.000601
    17  H   -0.000628  -0.012843   0.003898   0.000045   0.000198  -0.000045
    18  H    0.000864   0.006373  -0.003192  -0.000007   0.000233   0.000012
    19  H   -0.000867   0.001608   0.000131  -0.000011  -0.000078  -0.000003
    20  C   -0.007886   0.008712  -0.008447  -0.000081  -0.000250   0.000092
    21  C    0.008960  -0.082384  -0.009728  -0.000254   0.000744  -0.000621
    22  H    0.000453  -0.028999   0.000637   0.000015   0.000066  -0.000049
    23  C    0.014846   0.403808  -0.004061  -0.000035   0.000439   0.000005
    24  H   -0.007889  -0.022204  -0.000315  -0.000020  -0.000083   0.000027
    25  O    0.235011  -0.002647  -0.000595   0.000110  -0.000004  -0.000023
    26  C   -0.162719   0.035452   0.271922   0.005505   0.012499  -0.010813
    27  H   -0.000148  -0.003236  -0.000285  -0.000002   0.000025  -0.000003
    28  N    0.006852  -0.008579  -0.079261   0.000503   0.000892  -0.001142
    29  C    0.156126  -0.001049  -0.319254  -0.005910  -0.006016   0.013527
    30  O   -0.015095  -0.000537   0.003957   0.000431  -0.001553   0.000331
    31  H    0.400072   0.000592  -0.001709   0.000005   0.000062   0.000077
    32  H    0.000592   0.532022  -0.000170  -0.000001   0.000000   0.000001
    33  Cl  -0.001709  -0.000170  17.972128  -0.002575   0.041261  -0.006646
    34  H    0.000005  -0.000001  -0.002575   0.543364   0.006440   0.000498
    35  H    0.000062   0.000000   0.041261   0.006440   0.491578  -0.022819
    36  O    0.000077   0.000001  -0.006646   0.000498  -0.022819   7.803502
    37  H   -0.000029  -0.000013   0.003991  -0.001004   0.003879   0.240170
    38  H    0.003272   0.001364   0.006574   0.000036  -0.000271  -0.000131
    39  H   -0.001788  -0.001609   0.037526   0.000195  -0.004242   0.000204
    40  H   -0.000527  -0.001358   0.057857   0.000442  -0.000009  -0.000710
              37         38         39         40
     1  C   -0.146997   0.003174   0.001539  -0.063777
     2  C    0.020174   0.000161   0.001537   0.004693
     3  C   -0.006119   0.000055  -0.000169   0.000654
     4  H    0.000455  -0.000002   0.000182  -0.000005
     5  H   -0.000408   0.000019   0.000003   0.000029
     6  H   -0.001206  -0.000056  -0.000048  -0.000037
     7  C   -0.001545  -0.000476   0.001118  -0.003098
     8  H    0.001371  -0.001069   0.000130   0.000048
     9  H   -0.004131   0.000604  -0.000077   0.000179
    10  H    0.000050  -0.000054   0.000058  -0.000092
    11  C    0.139529   0.004029  -0.004671   0.078609
    12  O   -0.007846   0.004736   0.001156  -0.010763
    13  N    0.009314  -0.002004  -0.018529   0.006837
    14  H   -0.000095   0.001375   0.000177  -0.002652
    15  H    0.000782   0.000078  -0.000369   0.002850
    16  Cu  -0.012567   0.032212  -0.069709  -0.081915
    17  H    0.000050   0.014171  -0.002304   0.003768
    18  H   -0.000012   0.005311  -0.020368  -0.002635
    19  H    0.000004   0.007715   0.002136  -0.004449
    20  C   -0.000334  -0.022887   0.017276  -0.023819
    21  C    0.000436   0.092276   0.028213   0.048144
    22  H    0.000062   0.003109   0.000562   0.003470
    23  C   -0.000134  -0.082382  -0.024378   0.003958
    24  H    0.000025  -0.003059   0.003463   0.000556
    25  O    0.000063  -0.009285   0.000834   0.000466
    26  C    0.002966   0.454581   0.093915  -0.014202
    27  H   -0.000003  -0.007401   0.002615  -0.000972
    28  N    0.000219  -0.049215   0.361272   0.361536
    29  C   -0.005209  -0.158517  -0.117304  -0.039316
    30  O    0.000209  -0.004587   0.004374   0.002784
    31  H   -0.000029   0.003272  -0.001788  -0.000527
    32  H   -0.000013   0.001364  -0.001609  -0.001358
    33  Cl   0.003991   0.006574   0.037526   0.057857
    34  H   -0.001004   0.000036   0.000195   0.000442
    35  H    0.003879  -0.000271  -0.004242  -0.000009
    36  O    0.240170  -0.000131   0.000204  -0.000710
    37  H    0.396467  -0.000091   0.000199   0.001487
    38  H   -0.000091   0.401906  -0.001733  -0.006832
    39  H    0.000199  -0.001733   0.408812  -0.017219
    40  H    0.001487  -0.006832  -0.017219   0.363787
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.279171   0.054586   0.019281  -0.001300   0.000635   0.000069
     2  C    0.054586  -0.008903  -0.007091  -0.001118   0.000451   0.000418
     3  C    0.019281  -0.007091  -0.001914   0.001056  -0.000670  -0.000209
     4  H   -0.001300  -0.001118   0.001056   0.000240  -0.000221  -0.000007
     5  H    0.000635   0.000451  -0.000670  -0.000221   0.000359   0.000055
     6  H    0.000069   0.000418  -0.000209  -0.000007   0.000055  -0.000058
     7  C   -0.026273   0.008382   0.003047  -0.000340   0.000181   0.000086
     8  H    0.003788  -0.002048  -0.000057   0.000107  -0.000077  -0.000014
     9  H    0.000643  -0.000834   0.000247   0.000038  -0.000047   0.000031
    10  H   -0.000368   0.000154   0.000119   0.000030  -0.000057  -0.000019
    11  C    0.234472  -0.041641  -0.014454   0.001813  -0.000522  -0.000442
    12  O   -0.015008   0.001402   0.000519   0.000030   0.000007   0.000003
    13  N    0.053323  -0.007759  -0.001804   0.000422  -0.000207  -0.000120
    14  H    0.006279  -0.001150  -0.000368   0.000099  -0.000025  -0.000007
    15  H   -0.003076  -0.000452   0.000503   0.000030  -0.000040   0.000018
    16  Cu  -0.039908   0.005671   0.002298  -0.000501   0.000081   0.000093
    17  H    0.000000  -0.000010   0.000001   0.000000   0.000000   0.000000
    18  H   -0.000228   0.000022   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000047   0.000003   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000003   0.000012  -0.000001   0.000000   0.000000   0.000000
    21  C    0.001942  -0.000060  -0.000015  -0.000001   0.000001   0.000000
    22  H    0.000065  -0.000007   0.000000   0.000000   0.000000   0.000000
    23  C   -0.000655   0.000055   0.000004   0.000000   0.000000   0.000000
    24  H    0.000108  -0.000013  -0.000001   0.000000   0.000000   0.000000
    25  O   -0.000735   0.000030   0.000007   0.000001   0.000000   0.000000
    26  C   -0.015339   0.000723   0.000209   0.000008  -0.000002   0.000007
    27  H    0.000008  -0.000002   0.000000   0.000000   0.000000   0.000000
    28  N    0.020519  -0.001198  -0.000129  -0.000008   0.000000  -0.000002
    29  C    0.008486   0.000882  -0.000347  -0.000075   0.000023  -0.000012
    30  O   -0.011105   0.000615   0.000212   0.000023  -0.000007   0.000003
    31  H   -0.000030   0.000037   0.000001   0.000000   0.000000   0.000000
    32  H   -0.000029   0.000004   0.000000   0.000000   0.000000   0.000000
    33  Cl  -0.012151  -0.002860   0.000861   0.000429  -0.000056  -0.000001
    34  H   -0.000581   0.000823   0.000174  -0.000128   0.000085   0.000020
    35  H   -0.005355   0.003907  -0.000392  -0.000703   0.000272   0.000088
    36  O   -0.005373   0.000709   0.000090  -0.000032   0.000015   0.000014
    37  H    0.006051  -0.001196  -0.000248   0.000073  -0.000036  -0.000013
    38  H   -0.000690  -0.000011   0.000019   0.000003  -0.000001   0.000000
    39  H    0.001780  -0.000256  -0.000001   0.000002  -0.000001   0.000001
    40  H    0.003238  -0.000359  -0.000038   0.000007  -0.000002   0.000001
               7          8          9         10         11         12
     1  C   -0.026273   0.003788   0.000643  -0.000368   0.234472  -0.015008
     2  C    0.008382  -0.002048  -0.000834   0.000154  -0.041641   0.001402
     3  C    0.003047  -0.000057   0.000247   0.000119  -0.014454   0.000519
     4  H   -0.000340   0.000107   0.000038   0.000030   0.001813   0.000030
     5  H    0.000181  -0.000077  -0.000047  -0.000057  -0.000522   0.000007
     6  H    0.000086  -0.000014   0.000031  -0.000019  -0.000442   0.000003
     7  C   -0.005311   0.000480   0.000226  -0.000329   0.020867  -0.000847
     8  H    0.000480   0.000003   0.000072   0.000079  -0.002399   0.000172
     9  H    0.000226   0.000072  -0.000166   0.000082  -0.000297   0.000074
    10  H   -0.000329   0.000079   0.000082   0.000024   0.000097   0.000007
    11  C    0.020867  -0.002399  -0.000297   0.000097  -0.214472   0.016702
    12  O   -0.000847   0.000172   0.000074   0.000007   0.016702   0.002059
    13  N    0.004285  -0.000681   0.000342   0.000010  -0.053402  -0.001896
    14  H    0.000506  -0.000045   0.000022  -0.000006  -0.004907   0.000260
    15  H    0.000007   0.000340  -0.000110   0.000126   0.001195   0.000380
    16  Cu  -0.004600   0.000289  -0.000110   0.000090   0.041326  -0.003708
    17  H    0.000001   0.000002   0.000000   0.000000   0.000001   0.000028
    18  H   -0.000003   0.000001   0.000001   0.000000   0.000222  -0.000046
    19  H   -0.000001   0.000001   0.000000   0.000000   0.000058  -0.000024
    20  C    0.000002  -0.000001   0.000001   0.000000  -0.000049  -0.000018
    21  C    0.000034  -0.000058   0.000004  -0.000003  -0.001814   0.000012
    22  H    0.000003  -0.000002   0.000000   0.000000  -0.000080   0.000017
    23  C   -0.000018   0.000018  -0.000001   0.000001   0.000677  -0.000062
    24  H    0.000009  -0.000001  -0.000001   0.000000  -0.000152  -0.000011
    25  O   -0.000022   0.000038  -0.000001   0.000005   0.000607   0.000032
    26  C   -0.000342   0.000408  -0.000042  -0.000004   0.014849  -0.000813
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000013   0.000012
    28  N    0.000393  -0.000198  -0.000029   0.000000  -0.020228  -0.000195
    29  C    0.000323  -0.000539   0.000036  -0.000045  -0.007232  -0.001102
    30  O   -0.000357   0.000301  -0.000018   0.000041   0.008600   0.001473
    31  H   -0.000027  -0.000017   0.000006   0.000000   0.000114   0.000015
    32  H   -0.000001   0.000000   0.000000   0.000000   0.000040  -0.000008
    33  Cl  -0.000057   0.000280   0.000025   0.000035   0.015321   0.003724
    34  H   -0.000328  -0.000040  -0.000096  -0.000032   0.001485  -0.000054
    35  H   -0.000171  -0.000213  -0.000190  -0.000034   0.002226  -0.000891
    36  O   -0.000446   0.000023   0.000062   0.000011   0.005485  -0.000501
    37  H    0.000456  -0.000040  -0.000025   0.000016  -0.005590   0.000488
    38  H   -0.000026   0.000031   0.000006  -0.000001   0.000798   0.000012
    39  H    0.000030  -0.000006  -0.000004   0.000001  -0.001409   0.000250
    40  H    0.000108  -0.000017  -0.000010   0.000002  -0.003640   0.000351
              13         14         15         16         17         18
     1  C    0.053323   0.006279  -0.003076  -0.039908   0.000000  -0.000228
     2  C   -0.007759  -0.001150  -0.000452   0.005671  -0.000010   0.000022
     3  C   -0.001804  -0.000368   0.000503   0.002298   0.000001   0.000000
     4  H    0.000422   0.000099   0.000030  -0.000501   0.000000   0.000000
     5  H   -0.000207  -0.000025  -0.000040   0.000081   0.000000   0.000000
     6  H   -0.000120  -0.000007   0.000018   0.000093   0.000000   0.000000
     7  C    0.004285   0.000506   0.000007  -0.004600   0.000001  -0.000003
     8  H   -0.000681  -0.000045   0.000340   0.000289   0.000002   0.000001
     9  H    0.000342   0.000022  -0.000110  -0.000110   0.000000   0.000001
    10  H    0.000010  -0.000006   0.000126   0.000090   0.000000   0.000000
    11  C   -0.053402  -0.004907   0.001195   0.041326   0.000001   0.000222
    12  O   -0.001896   0.000260   0.000380  -0.003708   0.000028  -0.000046
    13  N    0.090939  -0.004064   0.001779   0.007702  -0.000047  -0.000015
    14  H   -0.004064  -0.003560   0.000545   0.001589   0.000008   0.000001
    15  H    0.001779   0.000545  -0.002208  -0.000285   0.000003   0.000000
    16  Cu   0.007702   0.001589  -0.000285   0.815957   0.000242  -0.001573
    17  H   -0.000047   0.000008   0.000003   0.000242   0.000049   0.000036
    18  H   -0.000015   0.000001   0.000000  -0.001573   0.000036  -0.000833
    19  H    0.000014   0.000000  -0.000005  -0.000404   0.000060  -0.000123
    20  C   -0.000124  -0.000021   0.000005  -0.001934  -0.000186  -0.000587
    21  C   -0.000331  -0.000123   0.000049  -0.000934  -0.001984   0.000579
    22  H   -0.000008   0.000000   0.000004   0.000117  -0.000073   0.000074
    23  C    0.000187   0.000028  -0.000034   0.001146   0.000665   0.000078
    24  H   -0.000005  -0.000004  -0.000014   0.000267   0.000007   0.000047
    25  O    0.000065   0.000050  -0.000002   0.000871   0.000188  -0.000027
    26  C    0.005108   0.000868  -0.001060   0.001545   0.003857  -0.000945
    27  H   -0.000006   0.000002   0.000002   0.000464   0.000085   0.000338
    28  N    0.000076  -0.000910   0.000022  -0.004054  -0.000961   0.001958
    29  C    0.000534  -0.000915   0.000362  -0.001485  -0.002642   0.000501
    30  O   -0.004035   0.000676   0.000256  -0.020509   0.000241  -0.000032
    31  H   -0.000046  -0.000006   0.000072  -0.000563  -0.000041   0.000002
    32  H    0.000008  -0.000001  -0.000002  -0.000307  -0.000073  -0.000229
    33  Cl  -0.014050   0.001682   0.000400  -0.047553   0.000312  -0.000088
    34  H    0.000031   0.000137  -0.000350  -0.001133  -0.000001   0.000001
    35  H    0.004229   0.000085  -0.000723   0.001930  -0.000016   0.000008
    36  O    0.000232   0.000021   0.000079  -0.000763   0.000000  -0.000002
    37  H   -0.000576  -0.000033   0.000025   0.000576   0.000000   0.000005
    38  H   -0.000158   0.000030  -0.000007  -0.000907   0.000232  -0.000168
    39  H   -0.000165  -0.000016  -0.000027   0.003949  -0.000008   0.000737
    40  H   -0.000620  -0.000048  -0.000021   0.003225  -0.000080   0.000386
              19         20         21         22         23         24
     1  C   -0.000047  -0.000003   0.001942   0.000065  -0.000655   0.000108
     2  C    0.000003   0.000012  -0.000060  -0.000007   0.000055  -0.000013
     3  C    0.000000  -0.000001  -0.000015   0.000000   0.000004  -0.000001
     4  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  C   -0.000001   0.000002   0.000034   0.000003  -0.000018   0.000009
     8  H    0.000001  -0.000001  -0.000058  -0.000002   0.000018  -0.000001
     9  H    0.000000   0.000001   0.000004   0.000000  -0.000001  -0.000001
    10  H    0.000000   0.000000  -0.000003   0.000000   0.000001   0.000000
    11  C    0.000058  -0.000049  -0.001814  -0.000080   0.000677  -0.000152
    12  O   -0.000024  -0.000018   0.000012   0.000017  -0.000062  -0.000011
    13  N    0.000014  -0.000124  -0.000331  -0.000008   0.000187  -0.000005
    14  H    0.000000  -0.000021  -0.000123   0.000000   0.000028  -0.000004
    15  H   -0.000005   0.000005   0.000049   0.000004  -0.000034  -0.000014
    16  Cu  -0.000404  -0.001934  -0.000934   0.000117   0.001146   0.000267
    17  H    0.000060  -0.000186  -0.001984  -0.000073   0.000665   0.000007
    18  H   -0.000123  -0.000587   0.000579   0.000074   0.000078   0.000047
    19  H   -0.000101  -0.000529   0.001788   0.000075  -0.000471  -0.000059
    20  C   -0.000529  -0.002551   0.006201   0.000353   0.000345  -0.000107
    21  C    0.001788   0.006201  -0.008394  -0.001222   0.001088   0.001954
    22  H    0.000075   0.000353  -0.001222  -0.000159   0.000562   0.000092
    23  C   -0.000471   0.000345   0.001088   0.000562  -0.002513  -0.000499
    24  H   -0.000059  -0.000107   0.001954   0.000092  -0.000499  -0.000613
    25  O   -0.000024  -0.000049  -0.000703   0.000070  -0.000436  -0.000095
    26  C   -0.001046  -0.007468   0.018107   0.001013  -0.003706  -0.002833
    27  H   -0.000103  -0.000059  -0.001706  -0.000003   0.000501  -0.000078
    28  N    0.000314   0.002081  -0.006541  -0.000368   0.002511  -0.000102
    29  C    0.000495   0.005271  -0.002700  -0.000574   0.001095   0.002197
    30  O   -0.000087  -0.000176  -0.000775   0.000058  -0.000062  -0.000141
    31  H    0.000008   0.000071  -0.000319  -0.000024   0.000058   0.000144
    32  H   -0.000020  -0.000205   0.001124   0.000114  -0.000685   0.000241
    33  Cl  -0.000024  -0.000173  -0.001599   0.000000   0.000089  -0.000029
    34  H    0.000000   0.000002   0.000016   0.000000  -0.000003   0.000001
    35  H    0.000004   0.000021   0.000107  -0.000001  -0.000027   0.000005
    36  O   -0.000003   0.000001   0.000009   0.000002  -0.000003   0.000000
    37  H    0.000001   0.000003  -0.000047  -0.000003   0.000023  -0.000005
    38  H   -0.000102  -0.000826   0.000323   0.000124  -0.000119  -0.000131
    39  H    0.000060   0.000509  -0.000790  -0.000058   0.000150  -0.000087
    40  H    0.000154   0.000595  -0.001725  -0.000128   0.000369  -0.000053
              25         26         27         28         29         30
     1  C   -0.000735  -0.015339   0.000008   0.020519   0.008486  -0.011105
     2  C    0.000030   0.000723  -0.000002  -0.001198   0.000882   0.000615
     3  C    0.000007   0.000209   0.000000  -0.000129  -0.000347   0.000212
     4  H    0.000001   0.000008   0.000000  -0.000008  -0.000075   0.000023
     5  H    0.000000  -0.000002   0.000000   0.000000   0.000023  -0.000007
     6  H    0.000000   0.000007   0.000000  -0.000002  -0.000012   0.000003
     7  C   -0.000022  -0.000342   0.000000   0.000393   0.000323  -0.000357
     8  H    0.000038   0.000408   0.000000  -0.000198  -0.000539   0.000301
     9  H   -0.000001  -0.000042   0.000000  -0.000029   0.000036  -0.000018
    10  H    0.000005  -0.000004   0.000000   0.000000  -0.000045   0.000041
    11  C    0.000607   0.014849  -0.000013  -0.020228  -0.007232   0.008600
    12  O    0.000032  -0.000813   0.000012  -0.000195  -0.001102   0.001473
    13  N    0.000065   0.005108  -0.000006   0.000076   0.000534  -0.004035
    14  H    0.000050   0.000868   0.000002  -0.000910  -0.000915   0.000676
    15  H   -0.000002  -0.001060   0.000002   0.000022   0.000362   0.000256
    16  Cu   0.000871   0.001545   0.000464  -0.004054  -0.001485  -0.020509
    17  H    0.000188   0.003857   0.000085  -0.000961  -0.002642   0.000241
    18  H   -0.000027  -0.000945   0.000338   0.001958   0.000501  -0.000032
    19  H   -0.000024  -0.001046  -0.000103   0.000314   0.000495  -0.000087
    20  C   -0.000049  -0.007468  -0.000059   0.002081   0.005271  -0.000176
    21  C   -0.000703   0.018107  -0.001706  -0.006541  -0.002700  -0.000775
    22  H    0.000070   0.001013  -0.000003  -0.000368  -0.000574   0.000058
    23  C   -0.000436  -0.003706   0.000501   0.002511   0.001095  -0.000062
    24  H   -0.000095  -0.002833  -0.000078  -0.000102   0.002197  -0.000141
    25  O    0.002672  -0.000061   0.000032  -0.000122  -0.002913   0.000282
    26  C   -0.000061   0.000960   0.000682   0.006626  -0.030027  -0.006708
    27  H    0.000032   0.000682   0.000652  -0.000128  -0.000267   0.000072
    28  N   -0.000122   0.006626  -0.000128   0.102442   0.014834  -0.010318
    29  C   -0.002913  -0.030027  -0.000267   0.014834   0.039900  -0.002624
    30  O    0.000282  -0.006708   0.000072  -0.010318  -0.002624   0.066901
    31  H    0.000470   0.000625   0.000004  -0.000024  -0.000653   0.000322
    32  H   -0.000060  -0.000523  -0.000099   0.000325   0.000457  -0.000050
    33  Cl   0.000229   0.007301   0.000091  -0.025069  -0.015187   0.005657
    34  H   -0.000008  -0.000075   0.000000   0.000039   0.000193  -0.000150
    35  H   -0.000059  -0.000947  -0.000005   0.001192   0.001798  -0.001092
    36  O    0.000001  -0.000298   0.000001   0.000199   0.000097   0.000033
    37  H    0.000010   0.000212   0.000000  -0.000346  -0.000052   0.000109
    38  H    0.000041   0.001004   0.000111   0.000219  -0.001564   0.000156
    39  H    0.000115   0.003218  -0.000161  -0.006776  -0.001229   0.000401
    40  H    0.000097   0.005109  -0.000086  -0.005881  -0.001358   0.000388
              31         32         33         34         35         36
     1  C   -0.000030  -0.000029  -0.012151  -0.000581  -0.005355  -0.005373
     2  C    0.000037   0.000004  -0.002860   0.000823   0.003907   0.000709
     3  C    0.000001   0.000000   0.000861   0.000174  -0.000392   0.000090
     4  H    0.000000   0.000000   0.000429  -0.000128  -0.000703  -0.000032
     5  H    0.000000   0.000000  -0.000056   0.000085   0.000272   0.000015
     6  H    0.000000   0.000000  -0.000001   0.000020   0.000088   0.000014
     7  C   -0.000027  -0.000001  -0.000057  -0.000328  -0.000171  -0.000446
     8  H   -0.000017   0.000000   0.000280  -0.000040  -0.000213   0.000023
     9  H    0.000006   0.000000   0.000025  -0.000096  -0.000190   0.000062
    10  H    0.000000   0.000000   0.000035  -0.000032  -0.000034   0.000011
    11  C    0.000114   0.000040   0.015321   0.001485   0.002226   0.005485
    12  O    0.000015  -0.000008   0.003724  -0.000054  -0.000891  -0.000501
    13  N   -0.000046   0.000008  -0.014050   0.000031   0.004229   0.000232
    14  H   -0.000006  -0.000001   0.001682   0.000137   0.000085   0.000021
    15  H    0.000072  -0.000002   0.000400  -0.000350  -0.000723   0.000079
    16  Cu  -0.000563  -0.000307  -0.047553  -0.001133   0.001930  -0.000763
    17  H   -0.000041  -0.000073   0.000312  -0.000001  -0.000016   0.000000
    18  H    0.000002  -0.000229  -0.000088   0.000001   0.000008  -0.000002
    19  H    0.000008  -0.000020  -0.000024   0.000000   0.000004  -0.000003
    20  C    0.000071  -0.000205  -0.000173   0.000002   0.000021   0.000001
    21  C   -0.000319   0.001124  -0.001599   0.000016   0.000107   0.000009
    22  H   -0.000024   0.000114   0.000000   0.000000  -0.000001   0.000002
    23  C    0.000058  -0.000685   0.000089  -0.000003  -0.000027  -0.000003
    24  H    0.000144   0.000241  -0.000029   0.000001   0.000005   0.000000
    25  O    0.000470  -0.000060   0.000229  -0.000008  -0.000059   0.000001
    26  C    0.000625  -0.000523   0.007301  -0.000075  -0.000947  -0.000298
    27  H    0.000004  -0.000099   0.000091   0.000000  -0.000005   0.000001
    28  N   -0.000024   0.000325  -0.025069   0.000039   0.001192   0.000199
    29  C   -0.000653   0.000457  -0.015187   0.000193   0.001798   0.000097
    30  O    0.000322  -0.000050   0.005657  -0.000150  -0.001092   0.000033
    31  H   -0.000349  -0.000008  -0.000028  -0.000001   0.000003   0.000002
    32  H   -0.000008   0.000156  -0.000028   0.000000   0.000002   0.000000
    33  Cl  -0.000028  -0.000028   0.158834  -0.000359  -0.007270   0.000028
    34  H   -0.000001   0.000000  -0.000359  -0.000018   0.000019   0.000010
    35  H    0.000003   0.000002  -0.007270   0.000019   0.002232  -0.000109
    36  O    0.000002   0.000000   0.000028   0.000010  -0.000109  -0.000019
    37  H    0.000003   0.000001   0.000262   0.000003  -0.000028   0.000389
    38  H    0.000035  -0.000174   0.000866  -0.000004  -0.000068  -0.000018
    39  H    0.000008   0.000150   0.001190  -0.000009  -0.000040   0.000023
    40  H   -0.000002   0.000113   0.000809   0.000000  -0.000013   0.000074
              37         38         39         40
     1  C    0.006051  -0.000690   0.001780   0.003238
     2  C   -0.001196  -0.000011  -0.000256  -0.000359
     3  C   -0.000248   0.000019  -0.000001  -0.000038
     4  H    0.000073   0.000003   0.000002   0.000007
     5  H   -0.000036  -0.000001  -0.000001  -0.000002
     6  H   -0.000013   0.000000   0.000001   0.000001
     7  C    0.000456  -0.000026   0.000030   0.000108
     8  H   -0.000040   0.000031  -0.000006  -0.000017
     9  H   -0.000025   0.000006  -0.000004  -0.000010
    10  H    0.000016  -0.000001   0.000001   0.000002
    11  C   -0.005590   0.000798  -0.001409  -0.003640
    12  O    0.000488   0.000012   0.000250   0.000351
    13  N   -0.000576  -0.000158  -0.000165  -0.000620
    14  H   -0.000033   0.000030  -0.000016  -0.000048
    15  H    0.000025  -0.000007  -0.000027  -0.000021
    16  Cu   0.000576  -0.000907   0.003949   0.003225
    17  H    0.000000   0.000232  -0.000008  -0.000080
    18  H    0.000005  -0.000168   0.000737   0.000386
    19  H    0.000001  -0.000102   0.000060   0.000154
    20  C    0.000003  -0.000826   0.000509   0.000595
    21  C   -0.000047   0.000323  -0.000790  -0.001725
    22  H   -0.000003   0.000124  -0.000058  -0.000128
    23  C    0.000023  -0.000119   0.000150   0.000369
    24  H   -0.000005  -0.000131  -0.000087  -0.000053
    25  O    0.000010   0.000041   0.000115   0.000097
    26  C    0.000212   0.001004   0.003218   0.005109
    27  H    0.000000   0.000111  -0.000161  -0.000086
    28  N   -0.000346   0.000219  -0.006776  -0.005881
    29  C   -0.000052  -0.001564  -0.001229  -0.001358
    30  O    0.000109   0.000156   0.000401   0.000388
    31  H    0.000003   0.000035   0.000008  -0.000002
    32  H    0.000001  -0.000174   0.000150   0.000113
    33  Cl   0.000262   0.000866   0.001190   0.000809
    34  H    0.000003  -0.000004  -0.000009   0.000000
    35  H   -0.000028  -0.000068  -0.000040  -0.000013
    36  O    0.000389  -0.000018   0.000023   0.000074
    37  H   -0.000495   0.000026  -0.000025  -0.000101
    38  H    0.000026  -0.000134   0.000230   0.000397
    39  H   -0.000025   0.000230  -0.004197  -0.000539
    40  H   -0.000101   0.000397  -0.000539  -0.004167
 Mulliken charges and spin densities:
               1          2
     1  C   -0.937341  -0.002154
     2  C    0.464296   0.001917
     3  C   -0.761384   0.000908
     4  H    0.151363  -0.000023
     5  H    0.166279   0.000193
     6  H    0.172930  -0.000001
     7  C   -0.620456  -0.000077
     8  H    0.124814  -0.000019
     9  H    0.173117  -0.000061
    10  H    0.191539   0.000034
    11  C    0.305234  -0.005787
    12  O   -0.287490   0.002843
    13  N    0.205191   0.079165
    14  H    0.305913  -0.003318
    15  H    0.316540  -0.002211
    16  Cu  -0.002367   0.758196
    17  H    0.241869  -0.000101
    18  H    0.144190   0.000095
    19  H    0.181270  -0.000138
    20  C   -0.704564   0.000407
    21  C    0.385884   0.001491
    22  H    0.162083   0.000032
    23  C   -0.621637   0.000356
    24  H    0.158628   0.000037
    25  O   -0.176155   0.000595
    26  C   -0.960076   0.000200
    27  H    0.175381   0.000341
    28  N    0.104809   0.070162
    29  C    0.700308   0.003944
    30  O   -0.220333   0.028574
    31  H    0.377671  -0.000139
    32  H    0.173601   0.000236
    33  Cl  -0.738928   0.071844
    34  H    0.215736  -0.000328
    35  H    0.267321  -0.000216
    36  O   -0.163623   0.000041
    37  H    0.365839  -0.000126
    38  H    0.313296  -0.000443
    39  H    0.317021  -0.003000
    40  H    0.332233  -0.003469
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.670020  -0.002370
     2  C    0.680032   0.001589
     3  C   -0.270813   0.001078
     7  C   -0.130987  -0.000123
    11  C    0.305234  -0.005787
    12  O   -0.287490   0.002843
    13  N    0.827644   0.073636
    16  Cu  -0.002367   0.758196
    20  C   -0.203723   0.000705
    21  C    0.627753   0.001391
    23  C   -0.127324   0.000660
    25  O    0.201516   0.000456
    26  C   -0.646780  -0.000244
    28  N    0.754064   0.063693
    29  C    0.700308   0.003944
    30  O   -0.220333   0.028574
    33  Cl  -0.738928   0.071844
    36  O    0.202216  -0.000085
 APT charges:
               1
     1  C    0.232125
     2  C    0.188162
     3  C    0.047366
     4  H   -0.024788
     5  H   -0.022203
     6  H    0.011602
     7  C    0.023899
     8  H   -0.028027
     9  H   -0.005177
    10  H   -0.007339
    11  C    1.570405
    12  O   -1.186329
    13  N   -0.697132
    14  H    0.255332
    15  H    0.248186
    16  Cu   1.826660
    17  H   -0.056337
    18  H   -0.022449
    19  H   -0.014152
    20  C    0.037549
    21  C    0.169299
    22  H   -0.018460
    23  C    0.038263
    24  H    0.020988
    25  O   -0.976724
    26  C    0.240718
    27  H   -0.008749
    28  N   -0.694278
    29  C    1.636429
    30  O   -1.247568
    31  H    0.432813
    32  H   -0.020693
    33  Cl  -0.915934
    34  H   -0.059032
    35  H    0.028935
    36  O   -0.957372
    37  H    0.416775
    38  H    0.027572
    39  H    0.250905
    40  H    0.258761
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.261060
     2  C    0.129131
     3  C    0.011977
     7  C   -0.016645
    11  C    1.570405
    12  O   -1.186329
    13  N   -0.193613
    16  Cu   1.826660
    20  C   -0.007801
    21  C    0.112962
    23  C    0.020097
    25  O   -0.543910
    26  C    0.268290
    28  N   -0.184612
    29  C    1.636429
    30  O   -1.247568
    33  Cl  -0.915934
    36  O   -0.540597
 Electronic spatial extent (au):  <R**2>=           7072.4107
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.3418    Y=             -8.1863    Z=             -1.0860  Tot=              8.5837
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -72.7035   YY=           -131.6313   ZZ=           -103.2674
   XY=             -5.1096   XZ=             -1.4093   YZ=              5.6845
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             29.8306   YY=            -29.0972   ZZ=             -0.7333
   XY=             -5.1096   XZ=             -1.4093   YZ=              5.6845
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -28.7349  YYY=            -95.4208  ZZZ=              7.7556  XYY=            -22.9600
  XXY=              0.5765  XXZ=            -16.7956  XZZ=             15.7411  YZZ=            -13.2932
  YYZ=            -14.5237  XYZ=            -11.3985
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6177.3127 YYYY=          -1868.7988 ZZZZ=           -559.0160 XXXY=            -56.6844
 XXXZ=            -56.0892 YYYX=             14.7019 YYYZ=             97.8667 ZZZX=            100.3362
 ZZZY=            -10.3304 XXYY=          -1362.8439 XXZZ=          -1173.5052 YYZZ=           -370.6271
 XXYZ=             13.2088 YYXZ=             45.5346 ZZXY=              5.9852
 N-N= 2.150554865489D+03 E-N=-1.117538201576D+04  KE= 2.900719405626D+03
  Exact polarizability: 240.784   4.771 216.974  -6.464   2.221 193.541
 Approx polarizability: 200.617   4.908 188.535  -3.444   0.505 179.908
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00228      -2.56080      -0.91376      -0.85419
     2  C(13)              0.00219       2.46095       0.87813       0.82089
     3  C(13)              0.00050       0.55856       0.19931       0.18631
     4  H(1)               0.00000       0.01103       0.00394       0.00368
     5  H(1)               0.00005       0.20637       0.07364       0.06884
     6  H(1)               0.00000      -0.01467      -0.00523      -0.00489
     7  C(13)             -0.00009      -0.09589      -0.03422      -0.03199
     8  H(1)              -0.00001      -0.03669      -0.01309      -0.01224
     9  H(1)               0.00000      -0.00769      -0.00274      -0.00257
    10  H(1)               0.00000       0.02038       0.00727       0.00680
    11  C(13)              0.00008       0.08893       0.03173       0.02966
    12  O(17)              0.00222      -1.34364      -0.47944      -0.44819
    13  N(14)              0.07148      23.09557       8.24107       7.70385
    14  H(1)              -0.00149      -6.64760      -2.37203      -2.21740
    15  H(1)              -0.00100      -4.49119      -1.60257      -1.49810
    16  Cu(63)            -0.26183    -310.56245    -110.81640    -103.59248
    17  H(1)               0.00000      -0.00329      -0.00117      -0.00110
    18  H(1)               0.00005       0.21017       0.07499       0.07011
    19  H(1)              -0.00001      -0.02991      -0.01067      -0.00998
    20  C(13)              0.00075       0.84206       0.30047       0.28088
    21  C(13)              0.00136       1.52424       0.54389       0.50843
    22  H(1)               0.00000      -0.01142      -0.00408      -0.00381
    23  C(13)              0.00041       0.46155       0.16469       0.15396
    24  H(1)               0.00000      -0.00282      -0.00101      -0.00094
    25  O(17)             -0.00013       0.07699       0.02747       0.02568
    26  C(13)             -0.00226      -2.53520      -0.90462      -0.84565
    27  H(1)               0.00006       0.25910       0.09245       0.08643
    28  N(14)              0.07136      23.05788       8.22763       7.69128
    29  C(13)             -0.00244      -2.74777      -0.98047      -0.91656
    30  O(17)              0.05732     -34.74870     -12.39920     -11.59092
    31  H(1)               0.00001       0.02939       0.01049       0.00980
    32  H(1)               0.00012       0.52520       0.18740       0.17519
    33  Cl(35)             0.05255      23.04013       8.22129       7.68536
    34  H(1)               0.00010       0.42490       0.15162       0.14173
    35  H(1)               0.00005       0.21653       0.07726       0.07223
    36  O(17)             -0.00035       0.21269       0.07589       0.07094
    37  H(1)               0.00001       0.05453       0.01946       0.01819
    38  H(1)              -0.00004      -0.16743      -0.05974      -0.05585
    39  H(1)              -0.00148      -6.62350      -2.36343      -2.20936
    40  H(1)              -0.00142      -6.35353      -2.26710      -2.11931
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009281     -0.005300     -0.003980
     2   Atom        0.004142     -0.001139     -0.003003
     3   Atom        0.002220     -0.001208     -0.001013
     4   Atom        0.001633     -0.000782     -0.000851
     5   Atom        0.001065     -0.000478     -0.000587
     6   Atom        0.001098     -0.000694     -0.000404
     7   Atom        0.000980      0.000432     -0.001413
     8   Atom        0.000312      0.001593     -0.001905
     9   Atom        0.000519      0.000431     -0.000950
    10   Atom        0.000610      0.000208     -0.000817
    11   Atom        0.003085     -0.005157      0.002071
    12   Atom       -0.004323     -0.009897      0.014219
    13   Atom        0.112124     -0.056836     -0.055288
    14   Atom        0.006515     -0.007263      0.000748
    15   Atom        0.001825      0.005183     -0.007008
    16   Atom        2.310637      0.558864     -2.869501
    17   Atom        0.002944     -0.001508     -0.001435
    18   Atom        0.002902     -0.001156     -0.001746
    19   Atom        0.001550     -0.001314     -0.000236
    20   Atom        0.002869     -0.001633     -0.001236
    21   Atom        0.005544     -0.002460     -0.003084
    22   Atom        0.000715     -0.000364     -0.000351
    23   Atom        0.001416     -0.000455     -0.000961
    24   Atom        0.000758      0.000152     -0.000910
    25   Atom        0.004252      0.003170     -0.007422
    26   Atom        0.004872      0.001534     -0.006406
    27   Atom        0.001461     -0.000761     -0.000700
    28   Atom        0.146260     -0.082181     -0.064079
    29   Atom        0.004055      0.001532     -0.005587
    30   Atom       -0.052386      0.104180     -0.051795
    31   Atom       -0.000829      0.002642     -0.001813
    32   Atom        0.000951     -0.000368     -0.000583
    33   Atom       -0.220815      0.460243     -0.239428
    34   Atom        0.002963     -0.001660     -0.001302
    35   Atom        0.006920     -0.003572     -0.003348
    36   Atom        0.001578     -0.002143      0.000565
    37   Atom       -0.000201     -0.001130      0.001330
    38   Atom        0.001123     -0.000536     -0.000587
    39   Atom        0.014275     -0.006454     -0.007822
    40   Atom        0.003258     -0.008089      0.004831
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.003365      0.003925     -0.000991
     2   Atom       -0.003986      0.000806     -0.000632
     3   Atom       -0.000386      0.001043     -0.000040
     4   Atom        0.000028      0.000430      0.000030
     5   Atom       -0.000485      0.000129      0.000001
     6   Atom       -0.000525      0.000766     -0.000215
     7   Atom       -0.001966      0.000187     -0.000134
     8   Atom       -0.002604     -0.000307      0.000293
     9   Atom       -0.001599      0.000604     -0.000650
    10   Atom       -0.001151     -0.000056      0.000054
    11   Atom       -0.003155      0.005538     -0.003766
    12   Atom       -0.006309      0.017720     -0.010827
    13   Atom       -0.074626     -0.078555      0.029422
    14   Atom        0.002088     -0.015108     -0.006147
    15   Atom       -0.008069     -0.007817      0.011787
    16   Atom       -0.071297     -2.046689      1.224551
    17   Atom        0.001089      0.000696      0.000176
    18   Atom       -0.001338     -0.000870      0.000188
    19   Atom       -0.000104     -0.001741      0.000096
    20   Atom       -0.000083     -0.001462     -0.000020
    21   Atom        0.002375      0.000116      0.000214
    22   Atom        0.000891     -0.000855     -0.000500
    23   Atom        0.001469     -0.000944     -0.000495
    24   Atom        0.001219     -0.000326     -0.000156
    25   Atom        0.012048     -0.006595     -0.001321
    26   Atom        0.007734     -0.003187      0.000599
    27   Atom       -0.000094     -0.000490      0.000028
    28   Atom       -0.024611     -0.067510      0.007295
    29   Atom        0.009224     -0.006199      0.004897
    30   Atom        0.083076      0.041167      0.074821
    31   Atom        0.002206      0.000454      0.001649
    32   Atom        0.000574     -0.000265     -0.000126
    33   Atom        0.119870      0.001482      0.003469
    34   Atom       -0.001444     -0.001240      0.000321
    35   Atom        0.001562      0.002576      0.000846
    36   Atom       -0.000810      0.002371     -0.001074
    37   Atom       -0.000716      0.001902     -0.001043
    38   Atom        0.003678     -0.004351     -0.003576
    39   Atom       -0.011177      0.003694     -0.005451
    40   Atom       -0.004863     -0.011769      0.009991
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0061    -0.812    -0.290    -0.271  0.1839  0.9758  0.1180
     1 C(13)  Bbb    -0.0051    -0.678    -0.242    -0.226 -0.2775 -0.0636  0.9586
              Bcc     0.0111     1.490     0.532     0.497  0.9430 -0.2091  0.2590
 
              Baa    -0.0034    -0.455    -0.162    -0.152  0.3517  0.7717  0.5299
     2 C(13)  Bbb    -0.0030    -0.403    -0.144    -0.134 -0.3327 -0.4261  0.8413
              Bcc     0.0064     0.858     0.306     0.286  0.8750 -0.4722  0.1069
 
              Baa    -0.0014    -0.183    -0.065    -0.061 -0.2904 -0.5150  0.8065
     3 C(13)  Bbb    -0.0012    -0.162    -0.058    -0.054 -0.0627  0.8512  0.5210
              Bcc     0.0026     0.344     0.123     0.115  0.9548 -0.1007  0.2795
 
              Baa    -0.0009    -0.495    -0.177    -0.165 -0.1613 -0.1678  0.9725
     4 H(1)   Bbb    -0.0008    -0.415    -0.148    -0.138 -0.0405  0.9857  0.1633
              Bcc     0.0017     0.910     0.325     0.304  0.9861  0.0131  0.1658
 
              Baa    -0.0006    -0.344    -0.123    -0.115  0.2602  0.7602 -0.5953
     5 H(1)   Bbb    -0.0006    -0.303    -0.108    -0.101  0.1115  0.5888  0.8006
              Bcc     0.0012     0.647     0.231     0.216  0.9591 -0.2747  0.0684
 
              Baa    -0.0008    -0.446    -0.159    -0.149  0.2404  0.9690  0.0565
     6 H(1)   Bbb    -0.0007    -0.387    -0.138    -0.129 -0.3774  0.0396  0.9252
              Bcc     0.0016     0.834     0.297     0.278  0.8943 -0.2437  0.3753
 
              Baa    -0.0014    -0.192    -0.068    -0.064 -0.1365 -0.0731  0.9879
     7 C(13)  Bbb    -0.0013    -0.171    -0.061    -0.057  0.6433  0.7519  0.1445
              Bcc     0.0027     0.363     0.129     0.121  0.7534 -0.6552  0.0556
 
              Baa    -0.0020    -1.042    -0.372    -0.348  0.2492  0.1034  0.9629
     8 H(1)   Bbb    -0.0017    -0.914    -0.326    -0.305  0.7474  0.6118 -0.2592
              Bcc     0.0037     1.956     0.698     0.652 -0.6159  0.7842  0.0752
 
              Baa    -0.0012    -0.646    -0.231    -0.216  0.1419  0.4805  0.8655
     9 H(1)   Bbb    -0.0011    -0.589    -0.210    -0.196  0.7104  0.5594 -0.4270
              Bcc     0.0023     1.235     0.441     0.412  0.6893 -0.6754  0.2620
 
              Baa    -0.0008    -0.438    -0.156    -0.146 -0.0298 -0.0853  0.9959
    10 H(1)   Bbb    -0.0008    -0.405    -0.145    -0.135  0.6433  0.7610  0.0844
              Bcc     0.0016     0.843     0.301     0.281  0.7650 -0.6432 -0.0322
 
              Baa    -0.0068    -0.919    -0.328    -0.307  0.1181  0.9390  0.3231
    11 C(13)  Bbb    -0.0029    -0.387    -0.138    -0.129  0.7131  0.1462 -0.6856
              Bcc     0.0097     1.306     0.466     0.436  0.6910 -0.3114  0.6523
 
              Baa    -0.0151     1.092     0.390     0.364  0.8163 -0.1634 -0.5540
    12 O(17)  Bbb    -0.0139     1.006     0.359     0.335  0.3031  0.9377  0.1701
              Bcc     0.0290    -2.097    -0.748    -0.700  0.4917 -0.3067  0.8150
 
              Baa    -0.0864    -3.332    -1.189    -1.111  0.3890  0.0676  0.9188
    13 N(14)  Bbb    -0.0850    -3.279    -1.170    -1.094  0.2812  0.9410 -0.1883
              Bcc     0.1714     6.611     2.359     2.205  0.8773 -0.3316 -0.3470
 
              Baa    -0.0138    -7.370    -2.630    -2.458  0.4760  0.5163  0.7119
    14 H(1)   Bbb    -0.0063    -3.377    -1.205    -1.126 -0.4734  0.8327 -0.2874
              Bcc     0.0201    10.747     3.835     3.585  0.7411  0.2002 -0.6408
 
              Baa    -0.0147    -7.839    -2.797    -2.615  0.2006 -0.4382  0.8762
    15 H(1)   Bbb    -0.0046    -2.458    -0.877    -0.820  0.8208  0.5634  0.0939
              Bcc     0.0193    10.298     3.674     3.435 -0.5348  0.7004  0.4727
 
              Baa    -3.8725  -548.276  -195.639  -182.885  0.3017 -0.2494  0.9202
    16 Cu(63) Bbb     0.7577   107.276    38.279    35.783  0.2670  0.9486  0.1696
              Bcc     3.1148   441.001   157.360   147.102  0.9152 -0.1946 -0.3528
 
              Baa    -0.0018    -0.940    -0.335    -0.313 -0.2157  0.9742 -0.0662
    17 H(1)   Bbb    -0.0015    -0.823    -0.294    -0.275 -0.1608  0.0314  0.9865
              Bcc     0.0033     1.763     0.629     0.588  0.9631  0.2234  0.1498
 
              Baa    -0.0019    -1.019    -0.364    -0.340  0.2129  0.1362  0.9675
    18 H(1)   Bbb    -0.0015    -0.824    -0.294    -0.275  0.2490  0.9500 -0.1885
              Bcc     0.0035     1.844     0.658     0.615  0.9448 -0.2811 -0.1683
 
              Baa    -0.0013    -0.714    -0.255    -0.238 -0.2776  0.8145 -0.5094
    19 H(1)   Bbb    -0.0013    -0.683    -0.244    -0.228  0.4426  0.5791  0.6847
              Bcc     0.0026     1.398     0.499     0.466  0.8527 -0.0354 -0.5212
 
              Baa    -0.0017    -0.232    -0.083    -0.077  0.2794  0.4403  0.8533
    20 C(13)  Bbb    -0.0016    -0.216    -0.077    -0.072 -0.1214  0.8978 -0.4234
              Bcc     0.0033     0.448     0.160     0.149  0.9525 -0.0147 -0.3043
 
              Baa    -0.0033    -0.440    -0.157    -0.147 -0.1816  0.7078 -0.6826
    21 C(13)  Bbb    -0.0029    -0.392    -0.140    -0.131 -0.1937  0.6548  0.7305
              Bcc     0.0062     0.832     0.297     0.277  0.9641  0.2649  0.0181
 
              Baa    -0.0009    -0.464    -0.166    -0.155 -0.3444  0.8925  0.2912
    22 H(1)   Bbb    -0.0008    -0.440    -0.157    -0.147  0.5181 -0.0779  0.8518
              Bcc     0.0017     0.905     0.323     0.302  0.7829  0.4442 -0.4356
 
              Baa    -0.0013    -0.174    -0.062    -0.058  0.4541 -0.2987  0.8394
    23 C(13)  Bbb    -0.0013    -0.168    -0.060    -0.056 -0.2985  0.8367  0.4592
              Bcc     0.0025     0.342     0.122     0.114  0.8395  0.4590 -0.2908
 
              Baa    -0.0010    -0.527    -0.188    -0.176  0.3306 -0.2285  0.9157
    24 H(1)   Bbb    -0.0008    -0.410    -0.146    -0.137 -0.5262  0.7608  0.3798
              Bcc     0.0018     0.938     0.335     0.313  0.7834  0.6074 -0.1313
 
              Baa    -0.0121     0.873     0.312     0.291  0.5805 -0.3973  0.7107
    25 O(17)  Bbb    -0.0050     0.365     0.130     0.122 -0.3697  0.6491  0.6648
              Bcc     0.0171    -1.238    -0.442    -0.413  0.7255  0.6487 -0.2299
 
              Baa    -0.0083    -1.116    -0.398    -0.372  0.4222 -0.3813  0.8224
    26 C(13)  Bbb    -0.0030    -0.409    -0.146    -0.136 -0.4552  0.6954  0.5561
              Bcc     0.0114     1.526     0.544     0.509  0.7839  0.6091 -0.1200
 
              Baa    -0.0008    -0.431    -0.154    -0.144  0.2016 -0.1687  0.9648
    27 H(1)   Bbb    -0.0008    -0.407    -0.145    -0.136  0.0759  0.9848  0.1563
              Bcc     0.0016     0.838     0.299     0.280  0.9765 -0.0417 -0.2113
 
              Baa    -0.0848    -3.271    -1.167    -1.091  0.0755  0.9918 -0.1031
    28 N(14)  Bbb    -0.0839    -3.235    -1.154    -1.079  0.2882  0.0773  0.9544
              Bcc     0.1687     6.506     2.321     2.170  0.9546 -0.1018 -0.2800
 
              Baa    -0.0139    -1.861    -0.664    -0.621  0.5060 -0.5215  0.6870
    29 C(13)  Bbb     0.0016     0.218     0.078     0.073 -0.3765  0.5831  0.7199
              Bcc     0.0122     1.644     0.586     0.548  0.7761  0.6229 -0.0987
 
              Baa    -0.0941     6.806     2.429     2.270  0.8129 -0.1261 -0.5686
    30 O(17)  Bbb    -0.0783     5.663     2.021     1.889  0.4407 -0.5050  0.7421
              Bcc     0.1723   -12.469    -4.449    -4.159  0.3807  0.8538  0.3550
 
              Baa    -0.0024    -1.307    -0.466    -0.436  0.3316 -0.4177  0.8459
    31 H(1)   Bbb    -0.0017    -0.927    -0.331    -0.309  0.8506 -0.2554 -0.4596
              Bcc     0.0042     2.233     0.797     0.745  0.4080  0.8720  0.2706
 
              Baa    -0.0006    -0.342    -0.122    -0.114  0.0029  0.4133  0.9106
    32 H(1)   Bbb    -0.0006    -0.305    -0.109    -0.102 -0.3834  0.8415 -0.3807
              Bcc     0.0012     0.647     0.231     0.216  0.9236  0.3480 -0.1609
 
              Baa    -0.2416   -12.647    -4.513    -4.219  0.9161 -0.1546 -0.3700
    33 Cl(35) Bbb    -0.2391   -12.514    -4.465    -4.174  0.3639 -0.0670  0.9290
              Bcc     0.4807    25.161     8.978     8.393  0.1684  0.9857  0.0051
 
              Baa    -0.0021    -1.108    -0.395    -0.370  0.2907  0.9543  0.0696
    34 H(1)   Bbb    -0.0016    -0.869    -0.310    -0.290  0.2181 -0.1369  0.9663
              Bcc     0.0037     1.977     0.705     0.659  0.9316 -0.2657 -0.2479
 
              Baa    -0.0044    -2.325    -0.830    -0.776 -0.0826 -0.6498  0.7556
    35 H(1)   Bbb    -0.0034    -1.831    -0.653    -0.611 -0.2647  0.7453  0.6120
              Bcc     0.0078     4.156     1.483     1.386  0.9608  0.1495  0.2336
 
              Baa    -0.0025     0.182     0.065     0.061 -0.0064  0.9428  0.3333
    36 O(17)  Bbb    -0.0013     0.092     0.033     0.031 -0.6608 -0.2542  0.7062
              Bcc     0.0038    -0.274    -0.098    -0.091  0.7505 -0.2157  0.6247
 
              Baa    -0.0015    -0.811    -0.289    -0.270  0.3768  0.9223  0.0859
    37 H(1)   Bbb    -0.0015    -0.791    -0.282    -0.264  0.7556 -0.2524 -0.6044
              Bcc     0.0030     1.602     0.572     0.534  0.5358 -0.2926  0.7920
 
              Baa    -0.0044    -2.326    -0.830    -0.776  0.3881  0.4024  0.8291
    38 H(1)   Bbb    -0.0035    -1.853    -0.661    -0.618 -0.6565  0.7521 -0.0577
              Bcc     0.0078     4.178     1.491     1.394  0.6468  0.5220 -0.5560
 
              Baa    -0.0138    -7.359    -2.626    -2.455  0.2380  0.7861  0.5704
    39 H(1)   Bbb    -0.0065    -3.457    -1.234    -1.153 -0.3899 -0.4606  0.7974
              Bcc     0.0203    10.816     3.860     3.608  0.8896 -0.4122  0.1969
 
              Baa    -0.0137    -7.312    -2.609    -2.439 -0.1304  0.8358 -0.5333
    40 H(1)   Bbb    -0.0062    -3.317    -1.184    -1.106  0.7846  0.4158  0.4599
              Bcc     0.0199    10.629     3.793     3.546 -0.6061  0.3585  0.7100
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Aug  6 12:15:35 2021, MaxMem=  4294967296 cpu:        20.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Fri Aug  6 12:15:56 2021, MaxMem=  4294967296 cpu:       323.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Aug  6 12:15:56 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Aug  6 12:25:43 2021, MaxMem=  4294967296 cpu:      9397.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-9.21350336D-01-3.22074884D+00-4.27283126D-01
 Polarizability= 2.40784272D+02 4.77051197D+00 2.16973919D+02
                -6.46417201D+00 2.22089137D+00 1.93540679D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001545   -0.000004063   -0.000003328
      2        6          -0.000000442   -0.000000724   -0.000001165
      3        6           0.000000527   -0.000004500   -0.000002497
      4        1          -0.000000776   -0.000005298   -0.000006502
      5        1           0.000000120   -0.000004200   -0.000001719
      6        1           0.000000839   -0.000007488   -0.000002002
      7        6           0.000000455   -0.000000910    0.000003827
      8        1           0.000000227    0.000000218    0.000003116
      9        1           0.000001863   -0.000003229    0.000004324
     10        1           0.000001374   -0.000000498    0.000004087
     11        6           0.000002771   -0.000009409   -0.000006059
     12        8           0.000002925   -0.000005558    0.000000127
     13        7          -0.000001174    0.000004899    0.000003168
     14        1          -0.000000627    0.000005892   -0.000000972
     15        1          -0.000000209    0.000003253    0.000002385
     16       29          -0.000000597    0.000002639   -0.000002527
     17        1           0.000000385    0.000005892   -0.000001203
     18        1           0.000001785    0.000001477   -0.000003544
     19        1          -0.000002795   -0.000005514   -0.000005364
     20        6           0.000001193   -0.000000146   -0.000002065
     21        6           0.000000315    0.000002575    0.000002250
     22        1           0.000000659   -0.000000708    0.000006452
     23        6          -0.000000498    0.000001174    0.000004682
     24        1           0.000001707    0.000004246    0.000008270
     25        8           0.000002345    0.000005536    0.000006384
     26        6           0.000001189    0.000001357   -0.000001119
     27        1          -0.000001198    0.000002589   -0.000000641
     28        7          -0.000006741    0.000002997   -0.000005776
     29        6          -0.000003256    0.000008009    0.000003539
     30        8          -0.000001761    0.000008160    0.000004812
     31        1           0.000000887    0.000006359    0.000007106
     32        1           0.000002012    0.000003571    0.000006257
     33       17          -0.000004199   -0.000001016   -0.000013313
     34        1          -0.000000389    0.000002363   -0.000002062
     35        1          -0.000002272   -0.000003432   -0.000008080
     36        8           0.000001980   -0.000009011   -0.000003673
     37        1           0.000002687   -0.000009614    0.000000897
     38        1           0.000005758   -0.000002687    0.000002745
     39        1          -0.000002608    0.000003983    0.000000885
     40        1          -0.000002915    0.000000817   -0.000001702
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000013313 RMS     0.000004013
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Aug  6 12:25:43 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000036281 RMS     0.000004377
 Search for a local minimum.
 Step number   1 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .43772D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00111   0.00162   0.00179   0.00210   0.00233
     Eigenvalues ---    0.00291   0.00326   0.00355   0.00407   0.00435
     Eigenvalues ---    0.00721   0.01100   0.01256   0.01947   0.02001
     Eigenvalues ---    0.02032   0.02239   0.02797   0.03276   0.03419
     Eigenvalues ---    0.03634   0.03783   0.03869   0.04033   0.04039
     Eigenvalues ---    0.04278   0.04386   0.04542   0.04566   0.04630
     Eigenvalues ---    0.04678   0.04738   0.04780   0.04830   0.04866
     Eigenvalues ---    0.04870   0.04913   0.04954   0.05010   0.05120
     Eigenvalues ---    0.05237   0.05386   0.05850   0.05946   0.05994
     Eigenvalues ---    0.06236   0.07448   0.08044   0.08375   0.09624
     Eigenvalues ---    0.10351   0.12623   0.12656   0.12881   0.12976
     Eigenvalues ---    0.13144   0.13577   0.14236   0.14269   0.14854
     Eigenvalues ---    0.15239   0.15555   0.15601   0.15959   0.16067
     Eigenvalues ---    0.16372   0.17327   0.17909   0.19119   0.19326
     Eigenvalues ---    0.19971   0.20226   0.20559   0.22102   0.25011
     Eigenvalues ---    0.25471   0.26166   0.27346   0.28705   0.30585
     Eigenvalues ---    0.30648   0.31661   0.31703   0.32909   0.34306
     Eigenvalues ---    0.34633   0.34865   0.34881   0.34937   0.35005
     Eigenvalues ---    0.35018   0.35193   0.35300   0.35486   0.35581
     Eigenvalues ---    0.35635   0.35747   0.36161   0.36322   0.36344
     Eigenvalues ---    0.36435   0.38348   0.40273   0.46776   0.46882
     Eigenvalues ---    0.47646   0.47841   0.48587   0.50053   0.54977
     Eigenvalues ---    0.55002   0.76922   0.81269   0.88884
 RFO step:  Lambda=-1.34427096D-07 EMin= 1.11317127D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00194553 RMS(Int)=  0.00000067
 Iteration  2 RMS(Cart)=  0.00000180 RMS(Int)=  0.00000007
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000007
 ITry= 1 IFail=0 DXMaxC= 7.60D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91589   0.00000   0.00000  -0.00002  -0.00002   2.91588
    R2        2.86317   0.00001   0.00000   0.00001   0.00001   2.86319
    R3        2.78614   0.00000   0.00000   0.00003   0.00003   2.78617
    R4        2.05355   0.00000   0.00000   0.00001   0.00001   2.05355
    R5        2.88145   0.00000   0.00000   0.00000   0.00000   2.88145
    R6        2.88301   0.00000   0.00000  -0.00001  -0.00001   2.88300
    R7        2.05582   0.00000   0.00000   0.00000   0.00000   2.05582
    R8        2.05255   0.00000   0.00000   0.00000   0.00000   2.05255
    R9        2.05110   0.00000   0.00000   0.00000   0.00000   2.05110
   R10        2.04688   0.00000   0.00000   0.00000   0.00000   2.04688
   R11        2.05371   0.00000   0.00000   0.00000   0.00000   2.05371
   R12        2.05257   0.00000   0.00000  -0.00001  -0.00001   2.05256
   R13        2.04991   0.00000   0.00000   0.00000   0.00000   2.04991
   R14        2.28124   0.00000   0.00000   0.00001   0.00001   2.28125
   R15        2.47044   0.00000   0.00000  -0.00001  -0.00001   2.47043
   R16        1.90538   0.00000   0.00000   0.00001   0.00001   1.90539
   R17        1.90933   0.00000   0.00000   0.00001   0.00001   1.90933
   R18        3.82405   0.00000   0.00000  -0.00006  -0.00006   3.82399
   R19        3.82851   0.00000   0.00000  -0.00011  -0.00011   3.82840
   R20        3.90987  -0.00001   0.00000   0.00020   0.00020   3.91008
   R21        4.31920   0.00000   0.00000  -0.00010  -0.00010   4.31910
   R22        2.05710   0.00000   0.00000   0.00000   0.00000   2.05710
   R23        2.04878   0.00000   0.00000   0.00000   0.00000   2.04878
   R24        2.05503   0.00000   0.00000   0.00001   0.00001   2.05504
   R25        2.88645   0.00000   0.00000   0.00001   0.00001   2.88647
   R26        2.04943   0.00000   0.00000   0.00000   0.00000   2.04943
   R27        2.88652   0.00000   0.00000   0.00000   0.00000   2.88653
   R28        2.91933   0.00000   0.00000  -0.00006  -0.00006   2.91928
   R29        2.05528   0.00000   0.00000   0.00000   0.00000   2.05528
   R30        2.04220   0.00000   0.00000  -0.00001  -0.00001   2.04219
   R31        2.05025   0.00000   0.00000   0.00000   0.00000   2.05025
   R32        2.44941   0.00000   0.00000   0.00000   0.00000   2.44941
   R33        1.81672   0.00000   0.00000   0.00000   0.00000   1.81672
   R34        2.78486   0.00001   0.00000   0.00000   0.00000   2.78486
   R35        2.86396   0.00000   0.00000   0.00002   0.00002   2.86398
   R36        2.05707   0.00000   0.00000   0.00001   0.00001   2.05708
   R37        1.90865   0.00000   0.00000   0.00003   0.00003   1.90868
   R38        1.90419   0.00000   0.00000  -0.00001  -0.00001   1.90419
   R39        2.29840   0.00000   0.00000   0.00000   0.00000   2.29839
   R40        1.81494   0.00000   0.00000   0.00000   0.00000   1.81494
    A1        2.02345   0.00000   0.00000   0.00002   0.00002   2.02347
    A2        1.96163   0.00002   0.00000   0.00004   0.00004   1.96167
    A3        1.89471   0.00000   0.00000  -0.00001  -0.00001   1.89471
    A4        1.88080  -0.00001   0.00000   0.00001   0.00001   1.88082
    A5        1.82788   0.00000   0.00000  -0.00005  -0.00005   1.82783
    A6        1.86462   0.00000   0.00000  -0.00003  -0.00003   1.86459
    A7        1.97218   0.00000   0.00000  -0.00003  -0.00003   1.97215
    A8        1.96945   0.00000   0.00000   0.00001   0.00001   1.96946
    A9        1.81241   0.00000   0.00000   0.00001   0.00001   1.81241
   A10        1.94872   0.00000   0.00000   0.00000   0.00000   1.94872
   A11        1.86612   0.00000   0.00000   0.00000   0.00000   1.86612
   A12        1.88452   0.00000   0.00000   0.00001   0.00001   1.88453
   A13        1.94095   0.00000   0.00000   0.00000   0.00000   1.94095
   A14        1.90822   0.00000   0.00000   0.00001   0.00001   1.90823
   A15        1.95282   0.00000   0.00000   0.00000   0.00000   1.95281
   A16        1.88214   0.00000   0.00000   0.00000   0.00000   1.88214
   A17        1.89124   0.00000   0.00000   0.00000   0.00000   1.89124
   A18        1.88634   0.00000   0.00000   0.00000   0.00000   1.88634
   A19        1.96716   0.00000   0.00000  -0.00001  -0.00001   1.96715
   A20        1.94280   0.00000   0.00000  -0.00001  -0.00001   1.94279
   A21        1.91547   0.00000   0.00000   0.00000   0.00000   1.91547
   A22        1.88703   0.00000   0.00000   0.00000   0.00000   1.88703
   A23        1.86892   0.00000   0.00000   0.00001   0.00001   1.86893
   A24        1.87892   0.00000   0.00000   0.00000   0.00000   1.87892
   A25        2.14712   0.00000   0.00000  -0.00001  -0.00001   2.14711
   A26        1.99294   0.00001   0.00000   0.00001   0.00001   1.99295
   A27        2.14235   0.00000   0.00000   0.00000   0.00000   2.14234
   A28        1.90134   0.00002   0.00000   0.00000   0.00000   1.90134
   A29        1.92305   0.00001   0.00000   0.00002   0.00002   1.92307
   A30        1.98646  -0.00004   0.00000  -0.00021  -0.00021   1.98625
   A31        1.85556  -0.00001   0.00000   0.00000   0.00000   1.85556
   A32        1.92269   0.00001   0.00000   0.00008   0.00008   1.92277
   A33        1.87020   0.00001   0.00000   0.00013   0.00013   1.87033
   A34        1.59015   0.00000   0.00000   0.00016   0.00016   1.59031
   A35        1.66324   0.00000   0.00000   0.00004   0.00004   1.66328
   A36        1.37442   0.00000   0.00000  -0.00009  -0.00009   1.37433
   A37        1.66676   0.00000   0.00000   0.00016   0.00016   1.66692
   A38        2.77688   0.00000   0.00000   0.00017   0.00017   2.77705
   A39        1.89135   0.00000   0.00000   0.00002   0.00002   1.89137
   A40        1.97590   0.00000   0.00000   0.00002   0.00002   1.97591
   A41        1.86978   0.00000   0.00000   0.00000   0.00000   1.86978
   A42        1.93960  -0.00001   0.00000  -0.00004  -0.00004   1.93956
   A43        1.87907   0.00000   0.00000   0.00000   0.00000   1.87907
   A44        1.90450   0.00000   0.00000   0.00002   0.00002   1.90452
   A45        1.88976   0.00000   0.00000   0.00005   0.00005   1.88981
   A46        1.90306   0.00000   0.00000   0.00002   0.00002   1.90308
   A47        1.88341   0.00000   0.00000   0.00000   0.00000   1.88340
   A48        1.90304   0.00000   0.00000  -0.00004  -0.00004   1.90300
   A49        1.93499   0.00000   0.00000  -0.00009  -0.00009   1.93490
   A50        1.94839   0.00000   0.00000   0.00006   0.00006   1.94845
   A51        1.92491   0.00000   0.00000   0.00001   0.00001   1.92491
   A52        1.96999   0.00000   0.00000   0.00002   0.00002   1.97001
   A53        1.90861   0.00000   0.00000  -0.00003  -0.00003   1.90858
   A54        1.89222   0.00000   0.00000   0.00000   0.00000   1.89222
   A55        1.87972   0.00000   0.00000  -0.00001  -0.00001   1.87971
   A56        1.88588   0.00000   0.00000   0.00000   0.00000   1.88589
   A57        1.92766   0.00000   0.00000  -0.00001  -0.00001   1.92765
   A58        2.00418   0.00001   0.00000  -0.00003  -0.00003   2.00415
   A59        2.01775   0.00000   0.00000   0.00014   0.00014   2.01788
   A60        1.89290  -0.00001   0.00000   0.00000   0.00000   1.89291
   A61        1.84243  -0.00001   0.00000  -0.00011  -0.00011   1.84232
   A62        1.86601   0.00000   0.00000   0.00001   0.00001   1.86602
   A63        1.82725   0.00000   0.00000  -0.00001  -0.00001   1.82724
   A64        1.97483   0.00000   0.00000  -0.00030  -0.00030   1.97453
   A65        1.84870   0.00000   0.00000   0.00029   0.00029   1.84899
   A66        1.92843   0.00000   0.00000  -0.00004  -0.00004   1.92840
   A67        1.92834   0.00000   0.00000  -0.00005  -0.00005   1.92830
   A68        1.92800   0.00000   0.00000   0.00004   0.00004   1.92805
   A69        1.84995   0.00000   0.00000   0.00009   0.00009   1.85004
   A70        2.03325  -0.00001   0.00000   0.00003   0.00003   2.03328
   A71        2.12941   0.00000   0.00000   0.00001   0.00001   2.12942
   A72        2.12004   0.00001   0.00000  -0.00005  -0.00005   2.12000
   A73        2.00495   0.00000   0.00000  -0.00020  -0.00020   2.00474
   A74        1.91922   0.00000   0.00000   0.00000   0.00000   1.91922
   A75        2.96457   0.00000   0.00000   0.00006   0.00006   2.96464
   A76        3.07662  -0.00001   0.00000  -0.00076  -0.00076   3.07586
    D1       -1.35829   0.00000   0.00000  -0.00015  -0.00015  -1.35844
    D2        0.87329  -0.00001   0.00000  -0.00017  -0.00017   0.87312
    D3        2.90936   0.00000   0.00000  -0.00015  -0.00015   2.90922
    D4        2.75090   0.00000   0.00000  -0.00023  -0.00023   2.75068
    D5       -1.30071   0.00000   0.00000  -0.00024  -0.00024  -1.30095
    D6        0.73536   0.00000   0.00000  -0.00022  -0.00022   0.73515
    D7        0.69223   0.00000   0.00000  -0.00021  -0.00021   0.69202
    D8        2.92380   0.00000   0.00000  -0.00022  -0.00022   2.92358
    D9       -1.32331   0.00000   0.00000  -0.00020  -0.00020  -1.32351
   D10       -2.38569   0.00000   0.00000  -0.00035  -0.00035  -2.38604
   D11        0.79741   0.00000   0.00000  -0.00029  -0.00029   0.79712
   D12       -0.17062   0.00001   0.00000  -0.00026  -0.00026  -0.17088
   D13        3.01248   0.00001   0.00000  -0.00020  -0.00020   3.01227
   D14        1.81023   0.00000   0.00000  -0.00032  -0.00032   1.80992
   D15       -1.28986   0.00000   0.00000  -0.00026  -0.00026  -1.29011
   D16       -1.37242   0.00000   0.00000   0.00044   0.00044  -1.37199
   D17        0.65683   0.00000   0.00000   0.00045   0.00045   0.65728
   D18        2.75787   0.00000   0.00000   0.00048   0.00048   2.75835
   D19        2.66009   0.00000   0.00000   0.00037   0.00037   2.66046
   D20       -1.59384   0.00000   0.00000   0.00038   0.00038  -1.59345
   D21        0.50720   0.00000   0.00000   0.00041   0.00041   0.50762
   D22        0.70396   0.00000   0.00000   0.00043   0.00043   0.70440
   D23        2.73322   0.00000   0.00000   0.00045   0.00045   2.73366
   D24       -1.44893   0.00000   0.00000   0.00048   0.00048  -1.44845
   D25       -0.90440   0.00000   0.00000  -0.00013  -0.00013  -0.90453
   D26       -2.98085   0.00000   0.00000  -0.00013  -0.00013  -2.98098
   D27        1.21326   0.00000   0.00000  -0.00013  -0.00013   1.21313
   D28        3.13643   0.00000   0.00000  -0.00012  -0.00012   3.13631
   D29        1.05998   0.00000   0.00000  -0.00012  -0.00012   1.05986
   D30       -1.02909   0.00000   0.00000  -0.00012  -0.00012  -1.02922
   D31        1.07879   0.00000   0.00000  -0.00014  -0.00014   1.07865
   D32       -0.99766   0.00000   0.00000  -0.00014  -0.00014  -0.99780
   D33       -3.08673   0.00000   0.00000  -0.00014  -0.00014  -3.08687
   D34        0.92376   0.00000   0.00000  -0.00009  -0.00009   0.92367
   D35       -1.19995   0.00000   0.00000  -0.00008  -0.00008  -1.20003
   D36        3.00498   0.00000   0.00000  -0.00008  -0.00008   3.00491
   D37       -3.11562   0.00000   0.00000  -0.00012  -0.00012  -3.11574
   D38        1.04385   0.00000   0.00000  -0.00011  -0.00011   1.04374
   D39       -1.03440   0.00000   0.00000  -0.00010  -0.00010  -1.03450
   D40       -1.06906   0.00000   0.00000  -0.00011  -0.00011  -1.06917
   D41        3.09042   0.00000   0.00000  -0.00010  -0.00010   3.09032
   D42        1.01217   0.00000   0.00000  -0.00010  -0.00010   1.01207
   D43        3.09417   0.00000   0.00000  -0.00007  -0.00007   3.09410
   D44       -0.00605   0.00000   0.00000  -0.00001  -0.00001  -0.00606
   D45       -2.11059   0.00000   0.00000   0.00040   0.00040  -2.11019
   D46        1.37857   0.00000   0.00000   0.00016   0.00016   1.37873
   D47        2.03137   0.00000   0.00000   0.00049   0.00049   2.03186
   D48       -0.76265   0.00000   0.00000   0.00026   0.00026  -0.76240
   D49        0.01991   0.00000   0.00000   0.00038   0.00038   0.02029
   D50       -2.77412   0.00000   0.00000   0.00014   0.00014  -2.77397
   D51       -1.69341   0.00000   0.00000   0.00185   0.00185  -1.69156
   D52        2.50134   0.00000   0.00000   0.00183   0.00183   2.50317
   D53        0.44857   0.00000   0.00000   0.00148   0.00148   0.45005
   D54        2.37980   0.00001   0.00000   0.00198   0.00198   2.38178
   D55        0.29136   0.00000   0.00000   0.00197   0.00197   0.29333
   D56       -1.76141   0.00000   0.00000   0.00162   0.00162  -1.75979
   D57        0.38644   0.00000   0.00000   0.00169   0.00169   0.38813
   D58       -1.70200   0.00000   0.00000   0.00167   0.00167  -1.70032
   D59        2.52842   0.00000   0.00000   0.00132   0.00132   2.52974
   D60        0.38330   0.00000   0.00000   0.00142   0.00142   0.38472
   D61       -1.73175   0.00000   0.00000   0.00146   0.00146  -1.73029
   D62        2.55543   0.00000   0.00000   0.00122   0.00122   2.55666
   D63       -3.11288   0.00000   0.00000   0.00157   0.00157  -3.11132
   D64        1.05525   0.00000   0.00000   0.00161   0.00161   1.05686
   D65       -0.94075   0.00000   0.00000   0.00137   0.00137  -0.93938
   D66        2.85144  -0.00002   0.00000  -0.00197  -0.00197   2.84947
   D67       -0.22518   0.00000   0.00000  -0.00121  -0.00121  -0.22639
   D68       -1.54621   0.00000   0.00000  -0.00129  -0.00129  -1.54750
   D69       -0.94140   0.00000   0.00000   0.00025   0.00025  -0.94115
   D70       -3.00980   0.00000   0.00000   0.00022   0.00022  -3.00958
   D71        1.12152   0.00000   0.00000   0.00022   0.00022   1.12174
   D72       -3.07468   0.00000   0.00000   0.00024   0.00024  -3.07444
   D73        1.14010   0.00000   0.00000   0.00021   0.00021   1.14032
   D74       -1.01176   0.00000   0.00000   0.00022   0.00022  -1.01154
   D75        1.13903   0.00000   0.00000   0.00027   0.00027   1.13930
   D76       -0.92937   0.00000   0.00000   0.00023   0.00023  -0.92913
   D77       -3.08123   0.00000   0.00000   0.00024   0.00024  -3.08099
   D78       -3.11251   0.00000   0.00000  -0.00028  -0.00028  -3.11279
   D79        1.05127   0.00000   0.00000  -0.00030  -0.00030   1.05097
   D80       -1.04854   0.00000   0.00000  -0.00030  -0.00030  -1.04884
   D81       -1.05246   0.00000   0.00000  -0.00023  -0.00023  -1.05269
   D82        3.11132   0.00000   0.00000  -0.00025  -0.00025   3.11107
   D83        1.01151   0.00000   0.00000  -0.00025  -0.00025   1.01126
   D84        1.09141   0.00000   0.00000  -0.00033  -0.00033   1.09108
   D85       -1.02801   0.00000   0.00000  -0.00035  -0.00035  -1.02835
   D86       -3.12781   0.00000   0.00000  -0.00035  -0.00035  -3.12816
   D87        1.37212   0.00000   0.00000  -0.00068  -0.00068   1.37144
   D88       -0.78060   0.00000   0.00000  -0.00061  -0.00061  -0.78122
   D89       -2.82545   0.00000   0.00000  -0.00068  -0.00068  -2.82613
   D90       -0.69466   0.00000   0.00000  -0.00068  -0.00068  -0.69534
   D91       -2.84737  -0.00001   0.00000  -0.00062  -0.00062  -2.84799
   D92        1.39097   0.00000   0.00000  -0.00069  -0.00069   1.39028
   D93       -2.82018   0.00000   0.00000  -0.00061  -0.00061  -2.82079
   D94        1.31029   0.00000   0.00000  -0.00055  -0.00055   1.30974
   D95       -0.73455   0.00000   0.00000  -0.00062  -0.00062  -0.73517
   D96       -3.09793   0.00000   0.00000   0.00011   0.00011  -3.09782
   D97        0.01078   0.00000   0.00000   0.00009   0.00009   0.01087
   D98       -2.69716   0.00000   0.00000  -0.00148  -0.00148  -2.69863
   D99       -0.62771   0.00000   0.00000  -0.00134  -0.00134  -0.62905
   D100       1.41366   0.00000   0.00000  -0.00124  -0.00124   1.41243
   D101      -0.45346   0.00000   0.00000  -0.00141  -0.00141  -0.45487
   D102       1.61598   0.00000   0.00000  -0.00127  -0.00127   1.61471
   D103      -2.62583   0.00000   0.00000  -0.00117  -0.00117  -2.62700
   D104       1.48550   0.00000   0.00000  -0.00147  -0.00147   1.48404
   D105      -2.72824   0.00000   0.00000  -0.00133  -0.00133  -2.72957
   D106      -0.68686   0.00000   0.00000  -0.00123  -0.00123  -0.68809
   D107      -0.64994   0.00001   0.00000   0.00038   0.00038  -0.64956
   D108       2.52434   0.00001   0.00000   0.00040   0.00040   2.52475
   D109      -2.88555   0.00000   0.00000   0.00042   0.00042  -2.88513
   D110       0.28873   0.00000   0.00000   0.00044   0.00044   0.28917
   D111       1.43134   0.00000   0.00000   0.00046   0.00046   1.43180
   D112      -1.67756   0.00000   0.00000   0.00048   0.00048  -1.67708
   D113      -3.09022   0.00000   0.00000   0.00076   0.00076  -3.08945
   D114       0.01687   0.00000   0.00000   0.00074   0.00074   0.01761
         Item               Value     Threshold  Converged?
 Maximum Force            0.000036     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.007599     0.001800     NO 
 RMS     Displacement     0.001946     0.001200     NO 
 Predicted change in Energy=-6.721355D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Aug  6 12:25:44 2021, MaxMem=  4294967296 cpu:         5.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.793356    0.146516    0.084003
      2          6           0       -3.984881   -0.757390    0.463633
      3          6           0       -5.255336   -0.424998   -0.311267
      4          1           0       -5.490088    0.633456   -0.245549
      5          1           0       -6.088771   -0.977278    0.111173
      6          1           0       -5.171401   -0.691519   -1.357768
      7          6           0       -3.649645   -2.243600    0.384225
      8          1           0       -2.760584   -2.504100    0.952371
      9          1           0       -3.498235   -2.559780   -0.643815
     10          1           0       -4.469437   -2.826464    0.790333
     11          6           0       -2.094301   -0.190303   -1.217342
     12          8           0       -0.892919   -0.201219   -1.335065
     13          7           0       -1.769575    0.200895    1.143580
     14          1           0       -2.080641    0.830401    1.867187
     15          1           0       -1.670202   -0.705334    1.579164
     16         29           0        0.062373    0.749416    0.481818
     17          1           0        4.453238   -0.217498    0.883873
     18          1           0        4.418524    1.865138   -0.451052
     19          1           0        4.465098    0.929280   -1.942053
     20          6           0        4.748410    0.931303   -0.892128
     21          6           0        4.202741   -0.300406   -0.172234
     22          1           0        4.656334   -1.635986   -1.808915
     23          6           0        4.869768   -1.549032   -0.746006
     24          1           0        4.549283   -2.458392   -0.257924
     25          8           0        2.586444   -2.402312    0.972000
     26          6           0        2.664139   -0.370688   -0.291469
     27          1           0        5.831780    0.920239   -0.843622
     28          7           0        1.973882    0.925274   -0.165866
     29          6           0        1.972538   -1.296317    0.689244
     30          8           0        0.882320   -1.026616    1.156113
     31          1           0        2.055672   -2.938082    1.568203
     32          1           0        5.945500   -1.466968   -0.631214
     33         17           0       -0.407848    2.984079    0.386946
     34          1           0       -4.176319   -0.511620    1.505965
     35          1           0       -3.158566    1.160783   -0.053059
     36          8           0       -2.904901   -0.420816   -2.216747
     37          1           0       -2.400159   -0.585367   -3.017104
     38          1           0        2.412397   -0.769848   -1.272417
     39          1           0        2.442867    1.511490    0.509827
     40          1           0        2.005692    1.427523   -1.038848
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543015   0.000000
     3  C    2.558165   1.524798   0.000000
     4  H    2.760086   2.168649   1.086164   0.000000
     5  H    3.481869   2.144512   1.085395   1.755032   0.000000
     6  H    2.904497   2.174780   1.083164   1.759020   1.755282
     7  C    2.556563   1.525618   2.523740   3.472938   2.761787
     8  H    2.789426   2.188325   3.484714   4.327755   3.757077
     9  H    2.889742   2.170685   2.784831   3.784554   3.128130
    10  H    3.485219   2.150022   2.756483   3.753108   2.550096
    11  C    1.515132   2.592597   3.296694   3.626890   4.282531
    12  O    2.397152   3.620065   4.486527   4.797676   5.448922
    13  N    1.474377   2.507633   3.828688   3.994873   4.594498
    14  H    2.038481   2.849065   4.049737   4.015814   4.734595
    15  H    2.054904   2.569992   4.062696   4.439985   4.663979
    16  Cu   2.945664   4.318688   5.503295   5.601101   6.399643
    17  H    7.299687   8.465810   9.784059  10.043378  10.597560
    18  H    7.433113   8.850509   9.942224   9.986984  10.899480
    19  H    7.576463   8.946191   9.948888  10.103038  10.919472
    20  C    7.645062   8.997786  10.111968  10.263217  11.049606
    21  C    7.015039   8.224982   9.459919   9.737988  10.317640
    22  H    7.890395   8.978140  10.097061  10.514007  10.935169
    23  C    7.892229   8.971886  10.196577  10.599072  11.006872
    24  H    7.798513   8.731896  10.013395  10.504696  10.747005
    25  O    6.018913   6.793124   8.188410   8.713707   8.833522
    26  C    5.494792   6.702924   7.919686   8.215950   8.783138
    27  H    8.709312  10.044411  11.181109  11.341280  12.108334
    28  N    4.836886   6.223704   7.355676   7.470098   8.288717
    29  C    5.016157   5.985999   7.348631   7.764576   8.088304
    30  O    4.004529   4.923582   6.339240   6.732613   7.049145
    31  H    5.935543   6.516424   7.956056   8.543071   8.502920
    32  H    8.915295  10.015721  11.253746  11.633280  12.067089
    33  Cl   3.719434   5.176837   5.967197   5.635126   6.931182
    34  H    2.089905   1.087891   2.115209   2.470827   2.412416
    35  H    1.086693   2.151547   2.641556   2.398150   3.631030
    36  O    2.372290   2.909308   3.025792   3.417646   3.983201
    37  H    3.210471   3.828376   3.936916   4.326050   4.852378
    38  H    5.457057   6.628665   7.735429   8.091539   8.615522
    39  H    5.427939   6.816590   7.980383   8.017064   8.896165
    40  H    5.092410   6.551203   7.528860   7.579352   8.522086
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785541   0.000000
     8  H    3.799241   1.086774   0.000000
     9  H    2.607606   1.086169   1.759272   0.000000
    10  H    3.108871   1.084764   1.746526   1.752465   0.000000
    11  C    3.120814   3.033173   3.241179   2.813252   4.076932
    12  O    4.306543   3.837553   3.744836   3.581663   4.919422
    13  N    4.315734   3.175978   2.887154   3.715424   4.071725
    14  H    4.719043   3.756385   3.523933   4.450621   4.498735
    15  H    4.569918   2.777109   2.194848   3.423786   3.599606
    16  Cu   5.731732   4.769354   4.333113   4.989565   5.780951
    17  H    9.893600   8.367284   7.567857   8.428881   9.296751
    18  H    9.966207   9.092566   8.520529   9.071501  10.126599
    19  H    9.789305   9.018192   8.507424   8.790543  10.069631
    20  C   10.062456   9.068430   8.461038   8.958598  10.095554
    21  C    9.456902   8.108367   7.389783   8.039415   9.083731
    22  H    9.883315   8.612104   7.961720   8.289020   9.563107
    23  C   10.096269   8.622079   7.875208   8.429444   9.550546
    24  H    9.940985   8.226840   7.409524   8.057403   9.086893
    25  O    8.278816   6.265738   5.348033   6.297538   7.070953
    26  C    7.914266   6.620289   5.960386   6.549132   7.621617
    27  H   11.132479  10.070497   9.422335   9.959902  11.082539
    28  N    7.422245   6.478304   5.951994   6.505237   7.517062
    29  C    7.455997   5.709581   4.891872   5.770853   6.621979
    30  O    6.563491   4.755582   3.936396   4.977911   5.658140
    31  H    8.114119   5.868113   4.874824   5.990160   6.572259
    32  H   11.167573   9.679932   8.909505   9.506763  10.599054
    33  Cl   6.264621   6.151250   5.997931   6.430189   7.100819
    34  H    3.037024   2.129657   2.506142   3.045703   2.440604
    35  H    3.030642   3.467304   3.821079   3.782454   4.281101
    36  O    2.438882   3.262245   3.795287   2.720538   4.156615
    37  H    3.231787   3.984971   4.423593   3.276672   4.878627
    38  H    7.584683   6.454825   5.892117   6.207622   7.472901
    39  H    8.143601   7.157875   6.587618   7.294027   8.165567
    40  H    7.490174   6.890944   6.491532   6.807925   7.960503
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207186   0.000000
    13  N    2.415044   2.659681   0.000000
    14  H    3.249053   3.567820   1.008289   0.000000
    15  H    2.874990   3.057946   1.010376   1.615518   0.000000
    16  Cu   2.901975   2.262157   2.023570   2.553099   2.514415
    17  H    6.876490   5.788380   6.242267   6.690036   6.182065
    18  H    6.872331   5.767385   6.603417   6.977396   6.913877
    19  H    6.693608   5.509520   6.994485   7.574087   7.260361
    20  C    6.941647   5.770909   6.867440   7.366135   7.069969
    21  C    6.384130   5.227596   6.136059   6.702153   6.141891
    22  H    6.928999   5.751286   7.306412   8.061242   7.236729
    23  C    7.111017   5.947449   7.121352   7.797350   6.992099
    24  H    7.085331   5.989376   6.997426   7.699879   6.717894
    25  O    5.620995   4.719463   5.077502   5.747476   4.622491
    26  C    4.851034   3.710859   4.695092   5.349332   4.732628
    27  H    8.012224   6.835259   7.889678   8.364387   8.049355
    28  N    4.347440   3.294626   4.031482   4.536680   4.356991
    29  C    4.625745   3.675311   4.056041   4.726388   3.796153
    30  O    3.897818   3.168394   2.922239   3.568371   2.607213
    31  H    5.703668   4.961206   4.966487   5.603565   4.343664
    32  H    8.161607   6.990100   8.090367   8.714291   7.966479
    33  Cl   3.936314   3.653320   3.189500   3.102850   4.077584
    34  H    3.443029   4.352990   2.536025   2.514631   2.514658
    35  H    2.076933   2.937983   2.069450   2.226750   2.891673
    36  O    1.307294   2.207636   3.601012   4.350110   4.001796
    37  H    1.867824   2.290982   4.281020   5.095369   4.655418
    38  H    4.544143   3.354457   4.926284   5.710106   4.980291
    39  H    5.144426   4.179052   4.456901   4.771628   4.793238
    40  H    4.411254   3.338037   4.529928   5.049724   4.991519
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.514008   0.000000
    18  H    4.592508   2.473985   0.000000
    19  H    5.029064   3.049771   1.760989   0.000000
    20  C    4.886692   2.135662   1.084168   1.087480   0.000000
    21  C    4.321175   1.088570   2.194056   2.170995   1.527452
    22  H    5.660572   3.050322   3.762740   2.575828   2.727627
    23  C    5.468223   2.145457   3.456468   2.781424   2.487598
    24  H    5.565034   2.516849   4.329815   3.784138   3.454258
    25  O    4.067506   2.875082   4.857234   4.808384   4.388857
    26  C    2.936289   2.146106   2.846445   2.767273   2.529854
    27  H    5.922164   2.485772   1.744774   1.753412   1.084511
    28  N    2.025904   2.924908   2.634568   3.059577   2.868013
    29  C    2.806560   2.712122   4.156672   4.253218   3.894676
    30  O    2.069124   3.671545   4.842516   5.124497   4.793266
    31  H    4.330255   3.690285   5.721134   5.751845   5.317538
    32  H    6.384542   2.466477   3.669747   3.106750   2.693103
    33  Cl   2.285570   5.841849   5.024753   5.778585   5.695343
    34  H    4.539340   8.656949   9.129634   9.414835   9.353271
    35  H    3.290860   7.792115   7.620157   7.857617   7.954682
    36  O    4.178086   7.987327   7.872472   7.497673   7.883908
    37  H    4.481982   7.894428   7.686614   7.112077   7.610378
    38  H    3.302744   3.019886   3.412087   2.747550   2.914703
    39  H    2.499659   2.677854   2.225213   3.231115   2.760004
    40  H    2.559051   3.520430   2.521660   2.666965   2.791104
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160612   0.000000
    23  C    1.527484   1.087608   0.000000
    24  H    2.187313   1.758802   1.080680   0.000000
    25  O    2.887853   3.550379   2.982147   2.317022   0.000000
    26  C    1.544815   2.805790   2.541633   2.813076   2.393718
    27  H    2.143480   2.974517   2.651848   3.661009   4.986786
    28  N    2.543647   4.056502   3.852909   4.253276   3.569706
    29  C    2.589940   3.682246   3.243108   2.981133   1.296170
    30  O    3.649258   4.837965   4.448676   4.182834   2.197835
    31  H    3.820518   4.456885   3.899251   3.127768   0.961366
    32  H    2.146798   1.754280   1.084948   1.752624   3.837763
    33  Cl   5.688415   7.198107   7.048824   7.389824   6.190419
    34  H    8.548077   9.500968   9.379728   9.112483   7.042358
    35  H    7.505872   8.483961   8.501612   8.517706   6.837509
    36  O    7.396831   7.669109   7.992585   7.972048   6.652015
    37  H    7.195330   7.235856   7.677133   7.708180   6.639311
    38  H    2.153163   2.464401   2.631141   2.906313   2.780763
    39  H    2.616358   4.492505   4.102897   4.559209   3.943611
    40  H    2.926394   4.123589   4.141083   4.709568   4.364449
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.464869   0.000000
    28  N    1.473685   3.916983   0.000000
    29  C    1.515553   4.707075   2.380480   0.000000
    30  O    2.387596   5.682107   2.597886   1.216257   0.000000
    31  H    3.228021   5.912912   4.235470   1.864100   2.280411
    32  H    3.476289   2.399335   4.659734   4.190127   5.387416
    33  Cl   4.599111   6.686307   3.196392   4.907079   4.282736
    34  H    7.074073  10.379443   6.533350   6.252298   5.096807
    35  H    6.025457   9.028243   5.139087   5.737297   4.751375
    36  O    5.892658   8.945026   5.460823   5.744623   5.107467
    37  H    5.755197   8.646138   5.435424   5.776066   5.327768
    38  H    1.088560   3.838286   2.071277   2.078163   2.881810
    39  H    2.057579   3.696773   1.010029   2.852575   3.048767
    40  H    2.055648   3.864505   1.007652   3.225942   3.478881
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.704506   0.000000
    33  Cl   6.521985   7.823907   0.000000
    34  H    6.687997  10.389007   5.260560   0.000000
    35  H    6.827698   9.493332   3.329333   2.502660   0.000000
    36  O    6.728280   9.051958   4.960625   3.934886   2.692090
    37  H    6.812836   8.724662   5.319569   4.859870   3.522753
    38  H    3.591324   3.657859   4.979884   7.155227   6.020781
    39  H    4.590073   4.737259   3.210950   6.992775   5.640558
    40  H    5.085048   4.905744   3.206390   6.960863   5.264265
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960424   0.000000
    38  H    5.411769   5.122369   0.000000
    39  H    6.306079   6.347516   2.895139   0.000000
    40  H    5.377520   5.232279   2.246865   1.611387   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.65D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.793506    0.146465   -0.082731
      2          6           0        3.985084   -0.756967   -0.463318
      3          6           0        5.255470   -0.425442    0.312066
      4          1           0        5.490199    0.633093    0.247598
      5          1           0        6.088953   -0.977209   -0.110950
      6          1           0        5.171460   -0.693182    1.358251
      7          6           0        3.649881   -2.243277   -0.385665
      8          1           0        2.760871   -2.503140   -0.954182
      9          1           0        3.498400   -2.560656    0.641995
     10          1           0        4.469721   -2.825646   -0.792386
     11          6           0        2.094358   -0.191885    1.218168
     12          8           0        0.892967   -0.202970    1.335784
     13          7           0        1.769805    0.202049   -1.142323
     14          1           0        2.080912    0.832405   -1.865173
     15          1           0        1.670491   -0.703675   -1.578969
     16         29           0       -0.062209    0.749752   -0.480066
     17          1           0       -4.453017   -0.216810   -0.883588
     18          1           0       -4.418462    1.864273    0.453760
     19          1           0       -4.465127    0.926681    1.943669
     20          6           0       -4.748358    0.929917    0.893724
     21          6           0       -4.202600   -0.300939    0.172441
     22          1           0       -4.656284   -1.638434    1.807533
     23          6           0       -4.869638   -1.550250    0.744709
     24          1           0       -4.549091   -2.459032    0.255594
     25          8           0       -2.586158   -2.401471   -0.974111
     26          6           0       -2.664005   -0.371320    0.291714
     27          1           0       -5.831724    0.918881    0.845121
     28          7           0       -1.973773    0.924806    0.167673
     29          6           0       -1.972303   -1.295789   -0.690020
     30          8           0       -0.882055   -1.025516   -1.156491
     31          1           0       -2.055325   -2.936533   -1.570894
     32          1           0       -5.945364   -1.468080    0.629929
     33         17           0        0.407946    2.984316   -0.382560
     34          1           0        4.176597   -0.509980   -1.505348
     35          1           0        3.158677    1.160582    0.055539
     36          8           0        2.904886   -0.423538    2.217367
     37          1           0        2.400086   -0.589034    3.017493
     38          1           0       -2.412329   -0.771614    1.272217
     39          1           0       -2.442721    1.511795   -0.507376
     40          1           0       -2.005664    1.426039    1.041235
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5473833      0.1850107      0.1616582
 Leave Link  202 at Fri Aug  6 12:25:44 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2150.6531054980 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2745
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.46D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     189
 GePol: Fraction of low-weight points (<1% of avg)   =       6.89%
 GePol: Cavity surface area                          =    371.337 Ang**2
 GePol: Cavity volume                                =    401.720 Ang**3
 Leave Link  301 at Fri Aug  6 12:25:44 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.74D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   593   593   593 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Aug  6 12:25:45 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Aug  6 12:25:45 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27604.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000500    0.000063    0.000012 Ang=  -0.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Leave Link  401 at Fri Aug  6 12:25:46 2021, MaxMem=  4294967296 cpu:        19.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22605075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2725.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.70D-15 for   1686     89.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2725.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.73D-11 for   2484   2471.
 E= -2905.10579350933    
 DIIS: error= 5.57D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10579350933     IErMin= 1 ErrMin= 5.57D-05
 ErrMax= 5.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 2.88D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.472 Goal=   None    Shift=    0.000
 Gap=     0.470 Goal=   None    Shift=    0.000
 RMSDP=4.58D-05 MaxDP=7.47D-03              OVMax= 4.01D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.86D-05    CP:  1.00D+00
 E= -2905.10580330663     Delta-E=       -0.000009797304 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10580330663     IErMin= 2 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-07 BMatP= 2.88D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.999D-01 0.110D+01
 Coeff:     -0.999D-01 0.110D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.32D-06 MaxDP=7.60D-04 DE=-9.80D-06 OVMax= 9.55D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.95D-06    CP:  1.00D+00  1.08D+00
 E= -2905.10580358686     Delta-E=       -0.000000280226 Rises=F Damp=F
 DIIS: error= 5.67D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10580358686     IErMin= 3 ErrMin= 5.67D-06
 ErrMax= 5.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 6.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.534D-01 0.460D+00 0.594D+00
 Coeff:     -0.534D-01 0.460D+00 0.594D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=1.70D-04 DE=-2.80D-07 OVMax= 7.27D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.24D-06    CP:  1.00D+00  1.08D+00  9.99D-01
 E= -2905.10580363034     Delta-E=       -0.000000043479 Rises=F Damp=F
 DIIS: error= 2.61D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10580363034     IErMin= 4 ErrMin= 2.61D-06
 ErrMax= 2.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-08 BMatP= 2.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-02-0.323D-01 0.268D+00 0.766D+00
 Coeff:     -0.218D-02-0.323D-01 0.268D+00 0.766D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.12D-07 MaxDP=1.20D-04 DE=-4.35D-08 OVMax= 2.46D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.32D-07    CP:  1.00D+00  1.08D+00  1.10D+00  8.64D-01
 E= -2905.10580363895     Delta-E=       -0.000000008607 Rises=F Damp=F
 DIIS: error= 1.35D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10580363895     IErMin= 5 ErrMin= 1.35D-06
 ErrMax= 1.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-09 BMatP= 4.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-02-0.450D-01 0.915D-01 0.368D+00 0.584D+00
 Coeff:      0.224D-02-0.450D-01 0.915D-01 0.368D+00 0.584D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.88D-07 MaxDP=4.12D-05 DE=-8.61D-09 OVMax= 1.37D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.26D-07    CP:  1.00D+00  1.08D+00  1.11D+00  8.76D-01  9.14D-01
 E= -2905.10580364013     Delta-E=       -0.000000001180 Rises=F Damp=F
 DIIS: error= 1.31D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10580364013     IErMin= 6 ErrMin= 1.31D-06
 ErrMax= 1.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-10 BMatP= 4.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-02-0.148D-01 0.245D-02 0.494D-01 0.229D+00 0.733D+00
 Coeff:      0.120D-02-0.148D-01 0.245D-02 0.494D-01 0.229D+00 0.733D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=1.58D-05 DE=-1.18D-09 OVMax= 1.53D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.44D-08    CP:  1.00D+00  1.08D+00  1.12D+00  9.18D-01  9.18D-01
                    CP:  1.22D+00
 E= -2905.10580364072     Delta-E=       -0.000000000595 Rises=F Damp=F
 DIIS: error= 1.18D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10580364072     IErMin= 7 ErrMin= 1.18D-06
 ErrMax= 1.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-10 BMatP= 7.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-03 0.768D-02-0.309D-01-0.103D+00-0.782D-01 0.401D+00
 Coeff-Com:  0.804D+00
 Coeff:     -0.113D-03 0.768D-02-0.309D-01-0.103D+00-0.782D-01 0.401D+00
 Coeff:      0.804D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.03D-08 MaxDP=9.36D-06 DE=-5.95D-10 OVMax= 1.91D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.58D-08    CP:  1.00D+00  1.08D+00  1.12D+00  9.32D-01  9.54D-01
                    CP:  1.39D+00  1.47D+00
 E= -2905.10580364125     Delta-E=       -0.000000000528 Rises=F Damp=F
 DIIS: error= 1.04D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10580364125     IErMin= 8 ErrMin= 1.04D-06
 ErrMax= 1.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-10 BMatP= 4.76D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.758D-03 0.112D-01-0.896D-02-0.554D-01-0.152D+00-0.325D+00
 Coeff-Com:  0.239D+00 0.129D+01
 Coeff:     -0.758D-03 0.112D-01-0.896D-02-0.554D-01-0.152D+00-0.325D+00
 Coeff:      0.239D+00 0.129D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.73D-08 MaxDP=9.75D-06 DE=-5.28D-10 OVMax= 2.99D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.11D-08    CP:  1.00D+00  1.08D+00  1.13D+00  9.51D-01  9.92D-01
                    CP:  1.50D+00  2.11D+00  2.05D+00
 E= -2905.10580364193     Delta-E=       -0.000000000686 Rises=F Damp=F
 DIIS: error= 8.06D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10580364193     IErMin= 9 ErrMin= 8.06D-07
 ErrMax= 8.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 2.76D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-03-0.379D-02 0.275D-01 0.848D-01 0.249D-01-0.508D+00
 Coeff-Com: -0.784D+00 0.410D+00 0.175D+01
 Coeff:     -0.158D-03-0.379D-02 0.275D-01 0.848D-01 0.249D-01-0.508D+00
 Coeff:     -0.784D+00 0.410D+00 0.175D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=1.77D-05 DE=-6.86D-10 OVMax= 5.18D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.62D-08    CP:  1.00D+00  1.08D+00  1.13D+00  9.77D-01  9.92D-01
                    CP:  1.62D+00  3.00D+00  3.00D+00  2.39D+00
 E= -2905.10580364275     Delta-E=       -0.000000000820 Rises=F Damp=F
 DIIS: error= 3.94D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10580364275     IErMin=10 ErrMin= 3.94D-07
 ErrMax= 3.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 1.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.410D-03-0.882D-02 0.164D-01 0.674D-01 0.102D+00-0.480D-02
 Coeff-Com: -0.470D+00-0.643D+00 0.733D+00 0.121D+01
 Coeff:      0.410D-03-0.882D-02 0.164D-01 0.674D-01 0.102D+00-0.480D-02
 Coeff:     -0.470D+00-0.643D+00 0.733D+00 0.121D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.20D-05 DE=-8.20D-10 OVMax= 3.88D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.87D-08    CP:  1.00D+00  1.08D+00  1.13D+00  9.90D-01  9.97D-01
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
 E= -2905.10580364309     Delta-E=       -0.000000000332 Rises=F Damp=F
 DIIS: error= 8.25D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10580364309     IErMin=11 ErrMin= 8.25D-08
 ErrMax= 8.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-12 BMatP= 5.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-03-0.158D-02 0.106D-03 0.369D-02 0.217D-01 0.589D-01
 Coeff-Com:  0.129D-01-0.221D+00-0.544D-01 0.278D+00 0.902D+00
 Coeff:      0.119D-03-0.158D-02 0.106D-03 0.369D-02 0.217D-01 0.589D-01
 Coeff:      0.129D-01-0.221D+00-0.544D-01 0.278D+00 0.902D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.85D-08 MaxDP=2.27D-06 DE=-3.32D-10 OVMax= 5.73D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.14D-08    CP:  1.00D+00  1.08D+00  1.13D+00  9.93D-01  1.00D+00
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.16D+00
 E= -2905.10580364311     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 4.27D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10580364311     IErMin=12 ErrMin= 4.27D-08
 ErrMax= 4.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 4.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.271D-04 0.908D-03-0.249D-02-0.936D-02-0.898D-02 0.194D-01
 Coeff-Com:  0.801D-01 0.305D-01-0.134D+00-0.107D+00 0.291D+00 0.840D+00
 Coeff:     -0.271D-04 0.908D-03-0.249D-02-0.936D-02-0.898D-02 0.194D-01
 Coeff:      0.801D-01 0.305D-01-0.134D+00-0.107D+00 0.291D+00 0.840D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.21D-09 MaxDP=1.37D-06 DE=-2.00D-11 OVMax= 9.05D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.38D-09    CP:  1.00D+00  1.08D+00  1.13D+00  9.93D-01  1.01D+00
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  2.37D+00
                    CP:  1.16D+00  1.25D+00
 E= -2905.10580364300     Delta-E=        0.000000000109 Rises=F Damp=F
 DIIS: error= 3.85D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2905.10580364311     IErMin=13 ErrMin= 3.85D-08
 ErrMax= 3.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-13 BMatP= 1.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-04 0.369D-03-0.427D-03-0.206D-02-0.458D-02-0.363D-02
 Coeff-Com:  0.955D-02 0.353D-01-0.141D-01-0.555D-01-0.729D-01 0.151D+00
 Coeff-Com:  0.957D+00
 Coeff:     -0.206D-04 0.369D-03-0.427D-03-0.206D-02-0.458D-02-0.363D-02
 Coeff:      0.955D-02 0.353D-01-0.141D-01-0.555D-01-0.729D-01 0.151D+00
 Coeff:      0.957D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.38D-09 MaxDP=4.20D-07 DE= 1.09D-10 OVMax= 5.02D-07

 Error on total polarization charges =  0.01727
 SCF Done:  E(UBHandHLYP) =  -2905.10580364     A.U. after   13 cycles
            NFock= 13  Conv=0.24D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900719463736D+03 PE=-1.117557740114D+04 EE= 3.219099028261D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Fri Aug  6 12:32:02 2021, MaxMem=  4294967296 cpu:      5965.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11109279D+03


 **** Warning!!: The largest beta MO coefficient is  0.10915750D+03

 Leave Link  801 at Fri Aug  6 12:32:02 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Aug  6 12:32:04 2021, MaxMem=  4294967296 cpu:        25.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Aug  6 12:32:04 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Aug  6 12:46:37 2021, MaxMem=  4294967296 cpu:     13871.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.72D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.45D+01 5.16D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.28D-01 1.65D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.67D-03 7.58D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.62D-05 6.32D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.53D-07 5.00D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.89D-09 4.01D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.59D-11 3.93D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.46D-13 4.54D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.22D-15 5.01D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.40D-15 1.83D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 7.67D-16 1.42D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 8.82D-16 1.82D-09.
      3 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 1.72D-15 2.22D-09.
      3 vectors produced by pass 14 Test12= 8.78D-14 1.00D-09 XBig12= 6.63D-15 4.40D-09.
      1 vectors produced by pass 15 Test12= 8.78D-14 1.00D-09 XBig12= 4.08D-16 1.30D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   883 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.10 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug  6 14:11:35 2021, MaxMem=  4294967296 cpu:     81492.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Fri Aug  6 14:11:53 2021, MaxMem=  4294967296 cpu:       290.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Aug  6 14:11:53 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Aug  6 14:21:35 2021, MaxMem=  4294967296 cpu:      9297.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-9.20834913D-01-3.22013172D+00-4.30467387D-01
 Polarizability= 2.40757442D+02 4.78166953D+00 2.16979544D+02
                -6.46210054D+00 2.22691473D+00 1.93562684D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000694    0.000000780   -0.000002743
      2        6           0.000000424   -0.000001673   -0.000001161
      3        6          -0.000000101   -0.000004491   -0.000002938
      4        1          -0.000000637   -0.000004545   -0.000005674
      5        1           0.000000312   -0.000004068   -0.000001731
      6        1           0.000000800   -0.000007628   -0.000002067
      7        6           0.000001932   -0.000001721    0.000002826
      8        1           0.000001099    0.000000722    0.000005241
      9        1           0.000001786   -0.000004848    0.000004393
     10        1           0.000001460   -0.000001030    0.000004591
     11        6          -0.000000335   -0.000001574    0.000003165
     12        8          -0.000000786   -0.000003952   -0.000002005
     13        7          -0.000001289    0.000000943   -0.000006257
     14        1          -0.000002617    0.000002889   -0.000006837
     15        1          -0.000000578    0.000003609   -0.000002240
     16       29          -0.000000156    0.000000649   -0.000003576
     17        1          -0.000001563    0.000005740    0.000001304
     18        1          -0.000001459    0.000002516   -0.000005169
     19        1           0.000001833   -0.000001282   -0.000002335
     20        6          -0.000000542    0.000001455   -0.000000997
     21        6          -0.000000064    0.000003247    0.000003307
     22        1           0.000002412   -0.000001448    0.000005228
     23        6           0.000001079    0.000001835    0.000005868
     24        1           0.000001564    0.000003291    0.000008193
     25        8           0.000001062    0.000004447    0.000008192
     26        6          -0.000000588    0.000002000    0.000004522
     27        1          -0.000000460    0.000002593   -0.000000756
     28        7           0.000001597   -0.000001398    0.000003532
     29        6           0.000000731    0.000002254   -0.000000537
     30        8          -0.000000936    0.000003492   -0.000001084
     31        1           0.000001109    0.000006434    0.000009298
     32        1           0.000000841    0.000003111    0.000005832
     33       17          -0.000001641    0.000002260   -0.000007629
     34        1          -0.000000875    0.000000686   -0.000001712
     35        1          -0.000000336   -0.000001828   -0.000006107
     36        8          -0.000000057   -0.000007799   -0.000001350
     37        1           0.000001027   -0.000010730   -0.000001638
     38        1          -0.000000860    0.000000882    0.000002672
     39        1          -0.000004004    0.000004753   -0.000007524
     40        1          -0.000000488   -0.000000571   -0.000004098
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000010730 RMS     0.000003496
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Aug  6 14:21:35 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000020032 RMS     0.000002218
 Search for a local minimum.
 Step number   2 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .22184D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -7.94D-07 DEPred=-6.72D-08 R= 1.18D+01
 Trust test= 1.18D+01 RLast= 8.61D-03 DXMaxT set to 3.00D-01
 ITU=  0  0
     Eigenvalues ---    0.00112   0.00160   0.00179   0.00210   0.00232
     Eigenvalues ---    0.00292   0.00325   0.00355   0.00401   0.00434
     Eigenvalues ---    0.00723   0.01108   0.01259   0.01948   0.02003
     Eigenvalues ---    0.02034   0.02245   0.02798   0.03278   0.03420
     Eigenvalues ---    0.03643   0.03784   0.03866   0.04035   0.04038
     Eigenvalues ---    0.04278   0.04384   0.04542   0.04566   0.04630
     Eigenvalues ---    0.04678   0.04739   0.04780   0.04829   0.04865
     Eigenvalues ---    0.04871   0.04914   0.04953   0.05010   0.05118
     Eigenvalues ---    0.05240   0.05386   0.05853   0.05944   0.05996
     Eigenvalues ---    0.06238   0.07445   0.08047   0.08376   0.09624
     Eigenvalues ---    0.10354   0.12624   0.12656   0.12885   0.12977
     Eigenvalues ---    0.13144   0.13578   0.14235   0.14275   0.14855
     Eigenvalues ---    0.15239   0.15554   0.15606   0.15960   0.16071
     Eigenvalues ---    0.16369   0.17349   0.17912   0.19123   0.19327
     Eigenvalues ---    0.19986   0.20229   0.20567   0.22099   0.25013
     Eigenvalues ---    0.25472   0.26218   0.27352   0.28706   0.30583
     Eigenvalues ---    0.30653   0.31666   0.31702   0.32908   0.34308
     Eigenvalues ---    0.34633   0.34867   0.34878   0.34935   0.35006
     Eigenvalues ---    0.35015   0.35193   0.35300   0.35487   0.35580
     Eigenvalues ---    0.35632   0.35750   0.36162   0.36325   0.36343
     Eigenvalues ---    0.36433   0.38358   0.40283   0.46777   0.46878
     Eigenvalues ---    0.47647   0.47842   0.48600   0.50053   0.54977
     Eigenvalues ---    0.55003   0.77163   0.81276   0.88899
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-2.79296124D-09.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  7.94D-07 SmlDif=  1.00D-05
 RMS Error=  0.9101677105D-05 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.75343    0.24657
 Iteration  1 RMS(Cart)=  0.00036682 RMS(Int)=  0.00000003
 Iteration  2 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000001
 ITry= 1 IFail=0 DXMaxC= 1.56D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91588   0.00000   0.00000   0.00000   0.00001   2.91588
    R2        2.86319  -0.00001   0.00000   0.00000  -0.00001   2.86318
    R3        2.78617   0.00000  -0.00001   0.00000  -0.00001   2.78616
    R4        2.05355   0.00000   0.00000   0.00000   0.00000   2.05355
    R5        2.88145   0.00000   0.00000   0.00000   0.00000   2.88145
    R6        2.88300   0.00000   0.00000   0.00000   0.00000   2.88300
    R7        2.05582   0.00000   0.00000   0.00000   0.00000   2.05582
    R8        2.05255   0.00000   0.00000   0.00000   0.00000   2.05255
    R9        2.05110   0.00000   0.00000   0.00000   0.00000   2.05110
   R10        2.04688   0.00000   0.00000   0.00000   0.00000   2.04688
   R11        2.05371   0.00000   0.00000   0.00000   0.00000   2.05371
   R12        2.05256   0.00000   0.00000   0.00000   0.00000   2.05256
   R13        2.04991   0.00000   0.00000   0.00000   0.00000   2.04991
   R14        2.28125   0.00000   0.00000   0.00000   0.00000   2.28125
   R15        2.47043   0.00000   0.00000   0.00000   0.00000   2.47043
   R16        1.90539   0.00000   0.00000   0.00000   0.00000   1.90539
   R17        1.90933   0.00000   0.00000   0.00000   0.00000   1.90933
   R18        3.82399   0.00000   0.00001   0.00000   0.00001   3.82401
   R19        3.82840   0.00000   0.00003   0.00000   0.00003   3.82843
   R20        3.91008   0.00000  -0.00005  -0.00001  -0.00006   3.91002
   R21        4.31910   0.00000   0.00003  -0.00001   0.00002   4.31912
   R22        2.05710   0.00000   0.00000   0.00000   0.00000   2.05710
   R23        2.04878   0.00000   0.00000   0.00000   0.00000   2.04878
   R24        2.05504   0.00000   0.00000   0.00000   0.00000   2.05504
   R25        2.88647   0.00000   0.00000   0.00001   0.00000   2.88647
   R26        2.04943   0.00000   0.00000   0.00000   0.00000   2.04943
   R27        2.88653   0.00000   0.00000   0.00000   0.00000   2.88653
   R28        2.91928   0.00000   0.00001  -0.00002   0.00000   2.91928
   R29        2.05528   0.00000   0.00000   0.00000   0.00000   2.05528
   R30        2.04219   0.00000   0.00000   0.00000   0.00000   2.04219
   R31        2.05025   0.00000   0.00000   0.00000   0.00000   2.05025
   R32        2.44941   0.00000   0.00000   0.00000   0.00000   2.44940
   R33        1.81672   0.00000   0.00000   0.00000   0.00000   1.81672
   R34        2.78486   0.00000   0.00000   0.00000   0.00000   2.78486
   R35        2.86398   0.00000   0.00000   0.00001   0.00000   2.86398
   R36        2.05708   0.00000   0.00000   0.00000   0.00000   2.05708
   R37        1.90868   0.00000  -0.00001   0.00000   0.00000   1.90867
   R38        1.90419   0.00000   0.00000   0.00000   0.00000   1.90419
   R39        2.29839   0.00000   0.00000   0.00000   0.00000   2.29839
   R40        1.81494   0.00000   0.00000   0.00000   0.00000   1.81494
    A1        2.02347   0.00000   0.00000   0.00000   0.00000   2.02347
    A2        1.96167  -0.00001  -0.00001  -0.00001  -0.00002   1.96165
    A3        1.89471   0.00000   0.00000   0.00000   0.00000   1.89471
    A4        1.88082   0.00001   0.00000   0.00000  -0.00001   1.88081
    A5        1.82783   0.00000   0.00001   0.00000   0.00001   1.82784
    A6        1.86459   0.00000   0.00001   0.00001   0.00002   1.86460
    A7        1.97215   0.00000   0.00001   0.00001   0.00001   1.97216
    A8        1.96946   0.00000   0.00000   0.00000   0.00000   1.96946
    A9        1.81241   0.00000   0.00000   0.00000   0.00000   1.81241
   A10        1.94872   0.00000   0.00000   0.00000   0.00000   1.94872
   A11        1.86612   0.00000   0.00000   0.00000   0.00000   1.86612
   A12        1.88453   0.00000   0.00000   0.00000  -0.00001   1.88453
   A13        1.94095   0.00000   0.00000   0.00000   0.00000   1.94095
   A14        1.90823   0.00000   0.00000   0.00000   0.00000   1.90823
   A15        1.95281   0.00000   0.00000   0.00000   0.00000   1.95282
   A16        1.88214   0.00000   0.00000   0.00000   0.00000   1.88214
   A17        1.89124   0.00000   0.00000   0.00000   0.00000   1.89124
   A18        1.88634   0.00000   0.00000   0.00000   0.00000   1.88634
   A19        1.96715   0.00000   0.00000   0.00001   0.00001   1.96716
   A20        1.94279   0.00000   0.00000   0.00000   0.00001   1.94280
   A21        1.91547   0.00000   0.00000   0.00000  -0.00001   1.91546
   A22        1.88703   0.00000   0.00000   0.00000   0.00000   1.88703
   A23        1.86893   0.00000   0.00000  -0.00001  -0.00001   1.86892
   A24        1.87892   0.00000   0.00000   0.00000   0.00000   1.87892
   A25        2.14711   0.00000   0.00000   0.00000   0.00000   2.14711
   A26        1.99295   0.00000   0.00000   0.00000   0.00000   1.99295
   A27        2.14234   0.00000   0.00000   0.00000   0.00000   2.14234
   A28        1.90134  -0.00001   0.00000   0.00000   0.00000   1.90134
   A29        1.92307  -0.00001  -0.00001  -0.00001  -0.00001   1.92306
   A30        1.98625   0.00002   0.00005   0.00003   0.00008   1.98633
   A31        1.85556   0.00000   0.00000   0.00000   0.00000   1.85556
   A32        1.92277  -0.00001  -0.00002   0.00001  -0.00001   1.92276
   A33        1.87033  -0.00001  -0.00003  -0.00004  -0.00007   1.87026
   A34        1.59031   0.00000  -0.00004  -0.00003  -0.00007   1.59024
   A35        1.66328   0.00000  -0.00001   0.00002   0.00002   1.66329
   A36        1.37433   0.00000   0.00002  -0.00001   0.00002   1.37435
   A37        1.66692   0.00000  -0.00004   0.00001  -0.00003   1.66689
   A38        2.77705   0.00000  -0.00004  -0.00003  -0.00007   2.77698
   A39        1.89137   0.00000   0.00000   0.00000   0.00000   1.89137
   A40        1.97591   0.00000   0.00000   0.00002   0.00001   1.97592
   A41        1.86978   0.00000   0.00000   0.00000   0.00000   1.86978
   A42        1.93956   0.00000   0.00001  -0.00001   0.00000   1.93956
   A43        1.87907   0.00000   0.00000  -0.00001  -0.00001   1.87906
   A44        1.90452   0.00000   0.00000   0.00000  -0.00001   1.90451
   A45        1.88981   0.00000  -0.00001   0.00002   0.00000   1.88981
   A46        1.90308   0.00000  -0.00001   0.00000   0.00000   1.90307
   A47        1.88340   0.00000   0.00000   0.00000   0.00000   1.88340
   A48        1.90300   0.00000   0.00001  -0.00003  -0.00002   1.90299
   A49        1.93490   0.00000   0.00002  -0.00001   0.00001   1.93491
   A50        1.94845   0.00000  -0.00002   0.00002   0.00001   1.94846
   A51        1.92491   0.00000   0.00000   0.00001   0.00001   1.92492
   A52        1.97001   0.00000  -0.00001   0.00001   0.00000   1.97002
   A53        1.90858   0.00000   0.00001  -0.00001  -0.00001   1.90858
   A54        1.89222   0.00000   0.00000   0.00000   0.00000   1.89222
   A55        1.87971   0.00000   0.00000  -0.00001  -0.00001   1.87970
   A56        1.88589   0.00000   0.00000   0.00000   0.00000   1.88589
   A57        1.92765   0.00000   0.00000  -0.00001   0.00000   1.92765
   A58        2.00415   0.00000   0.00001   0.00000   0.00000   2.00415
   A59        2.01788   0.00000  -0.00003   0.00005   0.00002   2.01790
   A60        1.89291   0.00000   0.00000   0.00000   0.00000   1.89290
   A61        1.84232   0.00000   0.00003  -0.00002   0.00001   1.84233
   A62        1.86602   0.00000   0.00000  -0.00001  -0.00002   1.86600
   A63        1.82724   0.00000   0.00000  -0.00002  -0.00001   1.82722
   A64        1.97453   0.00000   0.00007  -0.00002   0.00005   1.97458
   A65        1.84899   0.00000  -0.00007   0.00002  -0.00005   1.84894
   A66        1.92840   0.00000   0.00001  -0.00002  -0.00001   1.92839
   A67        1.92830   0.00000   0.00001   0.00001   0.00002   1.92832
   A68        1.92805   0.00000  -0.00001   0.00000  -0.00001   1.92804
   A69        1.85004   0.00000  -0.00002   0.00000  -0.00002   1.85002
   A70        2.03328   0.00000  -0.00001   0.00003   0.00002   2.03330
   A71        2.12942   0.00000   0.00000  -0.00001  -0.00001   2.12941
   A72        2.12000   0.00000   0.00001  -0.00002  -0.00001   2.11999
   A73        2.00474   0.00000   0.00005   0.00001   0.00006   2.00480
   A74        1.91922   0.00000   0.00000   0.00000   0.00000   1.91922
   A75        2.96464   0.00000  -0.00002  -0.00003  -0.00005   2.96459
   A76        3.07586   0.00001   0.00019   0.00000   0.00019   3.07605
    D1       -1.35844   0.00000   0.00004   0.00005   0.00008  -1.35835
    D2        0.87312   0.00000   0.00004   0.00005   0.00009   0.87321
    D3        2.90922   0.00000   0.00004   0.00005   0.00008   2.90930
    D4        2.75068   0.00000   0.00006   0.00006   0.00011   2.75079
    D5       -1.30095   0.00000   0.00006   0.00006   0.00012  -1.30083
    D6        0.73515   0.00000   0.00005   0.00006   0.00011   0.73526
    D7        0.69202   0.00000   0.00005   0.00005   0.00010   0.69212
    D8        2.92358   0.00000   0.00006   0.00005   0.00011   2.92368
    D9       -1.32351   0.00000   0.00005   0.00005   0.00010  -1.32341
   D10       -2.38604   0.00000   0.00009  -0.00001   0.00007  -2.38597
   D11        0.79712   0.00000   0.00007  -0.00002   0.00005   0.79717
   D12       -0.17088   0.00000   0.00007  -0.00003   0.00004  -0.17084
   D13        3.01227   0.00000   0.00005  -0.00003   0.00002   3.01229
   D14        1.80992   0.00000   0.00008  -0.00002   0.00006   1.80998
   D15       -1.29011   0.00000   0.00006  -0.00002   0.00004  -1.29007
   D16       -1.37199   0.00000  -0.00011  -0.00002  -0.00013  -1.37212
   D17        0.65728   0.00000  -0.00011  -0.00002  -0.00013   0.65715
   D18        2.75835   0.00000  -0.00012  -0.00005  -0.00017   2.75818
   D19        2.66046   0.00000  -0.00009  -0.00002  -0.00011   2.66036
   D20       -1.59345   0.00000  -0.00009  -0.00002  -0.00011  -1.59357
   D21        0.50762   0.00000  -0.00010  -0.00005  -0.00015   0.50747
   D22        0.70440   0.00000  -0.00011  -0.00002  -0.00012   0.70427
   D23        2.73366   0.00000  -0.00011  -0.00002  -0.00013   2.73353
   D24       -1.44845   0.00000  -0.00012  -0.00005  -0.00017  -1.44862
   D25       -0.90453   0.00000   0.00003   0.00004   0.00007  -0.90446
   D26       -2.98098   0.00000   0.00003   0.00004   0.00007  -2.98091
   D27        1.21313   0.00000   0.00003   0.00004   0.00007   1.21320
   D28        3.13631   0.00000   0.00003   0.00003   0.00006   3.13636
   D29        1.05986   0.00000   0.00003   0.00003   0.00006   1.05992
   D30       -1.02922   0.00000   0.00003   0.00003   0.00006  -1.02916
   D31        1.07865   0.00000   0.00003   0.00004   0.00007   1.07872
   D32       -0.99780   0.00000   0.00003   0.00004   0.00007  -0.99773
   D33       -3.08687   0.00000   0.00003   0.00004   0.00007  -3.08680
   D34        0.92367   0.00000   0.00002   0.00004   0.00006   0.92373
   D35       -1.20003   0.00000   0.00002   0.00003   0.00005  -1.19999
   D36        3.00491   0.00000   0.00002   0.00003   0.00005   3.00495
   D37       -3.11574   0.00000   0.00003   0.00005   0.00007  -3.11567
   D38        1.04374   0.00000   0.00003   0.00004   0.00006   1.04381
   D39       -1.03450   0.00000   0.00003   0.00004   0.00006  -1.03444
   D40       -1.06917   0.00000   0.00003   0.00004   0.00007  -1.06910
   D41        3.09032   0.00000   0.00002   0.00003   0.00006   3.09037
   D42        1.01207   0.00000   0.00002   0.00003   0.00006   1.01213
   D43        3.09410   0.00000   0.00002   0.00002   0.00004   3.09413
   D44       -0.00606   0.00000   0.00000   0.00002   0.00002  -0.00604
   D45       -2.11019   0.00000  -0.00010   0.00012   0.00002  -2.11017
   D46        1.37873   0.00000  -0.00004   0.00015   0.00011   1.37885
   D47        2.03186   0.00000  -0.00012   0.00009  -0.00003   2.03183
   D48       -0.76240   0.00000  -0.00006   0.00012   0.00006  -0.76234
   D49        0.02029   0.00000  -0.00009   0.00010   0.00001   0.02030
   D50       -2.77397   0.00000  -0.00004   0.00014   0.00010  -2.77387
   D51       -1.69156   0.00000  -0.00046   0.00019  -0.00027  -1.69182
   D52        2.50317   0.00000  -0.00045   0.00018  -0.00027   2.50290
   D53        0.45005   0.00000  -0.00037   0.00017  -0.00020   0.44985
   D54        2.38178   0.00000  -0.00049   0.00015  -0.00034   2.38144
   D55        0.29333   0.00000  -0.00049   0.00014  -0.00035   0.29298
   D56       -1.75979   0.00000  -0.00040   0.00012  -0.00028  -1.76007
   D57        0.38813   0.00000  -0.00042   0.00016  -0.00026   0.38787
   D58       -1.70032   0.00000  -0.00041   0.00015  -0.00026  -1.70059
   D59        2.52974   0.00000  -0.00033   0.00014  -0.00019   2.52955
   D60        0.38472   0.00000  -0.00035   0.00007  -0.00029   0.38444
   D61       -1.73029   0.00000  -0.00036   0.00004  -0.00032  -1.73061
   D62        2.55666   0.00000  -0.00030   0.00004  -0.00026   2.55639
   D63       -3.11132   0.00000  -0.00039   0.00003  -0.00036  -3.11167
   D64        1.05686   0.00000  -0.00040   0.00001  -0.00039   1.05647
   D65       -0.93938   0.00000  -0.00034   0.00000  -0.00034  -0.93972
   D66        2.84947   0.00001   0.00049   0.00004   0.00053   2.85000
   D67       -0.22639   0.00000   0.00030   0.00004   0.00034  -0.22605
   D68       -1.54750   0.00000   0.00032   0.00001   0.00033  -1.54717
   D69       -0.94115   0.00000  -0.00006  -0.00009  -0.00015  -0.94129
   D70       -3.00958   0.00000  -0.00005  -0.00008  -0.00014  -3.00972
   D71        1.12174   0.00000  -0.00006  -0.00009  -0.00014   1.12160
   D72       -3.07444   0.00000  -0.00006  -0.00009  -0.00015  -3.07459
   D73        1.14032   0.00000  -0.00005  -0.00009  -0.00014   1.14017
   D74       -1.01154   0.00000  -0.00005  -0.00010  -0.00015  -1.01169
   D75        1.13930   0.00000  -0.00007  -0.00008  -0.00014   1.13916
   D76       -0.92913   0.00000  -0.00006  -0.00008  -0.00013  -0.92927
   D77       -3.08099   0.00000  -0.00006  -0.00008  -0.00014  -3.08113
   D78       -3.11279   0.00000   0.00007  -0.00009  -0.00002  -3.11280
   D79        1.05097   0.00000   0.00007  -0.00010  -0.00003   1.05094
   D80       -1.04884   0.00000   0.00007  -0.00010  -0.00002  -1.04886
   D81       -1.05269   0.00000   0.00006  -0.00008  -0.00003  -1.05271
   D82        3.11107   0.00000   0.00006  -0.00010  -0.00004   3.11103
   D83        1.01126   0.00000   0.00006  -0.00009  -0.00003   1.01123
   D84        1.09108   0.00000   0.00008  -0.00010  -0.00002   1.09106
   D85       -1.02835   0.00000   0.00009  -0.00011  -0.00003  -1.02838
   D86       -3.12816   0.00000   0.00009  -0.00011  -0.00002  -3.12818
   D87        1.37144   0.00000   0.00017  -0.00023  -0.00007   1.37137
   D88       -0.78122   0.00000   0.00015  -0.00025  -0.00010  -0.78131
   D89       -2.82613   0.00000   0.00017  -0.00026  -0.00009  -2.82622
   D90       -0.69534   0.00000   0.00017  -0.00024  -0.00008  -0.69541
   D91       -2.84799   0.00000   0.00015  -0.00026  -0.00011  -2.84810
   D92        1.39028   0.00000   0.00017  -0.00027  -0.00010   1.39018
   D93       -2.82079   0.00000   0.00015  -0.00022  -0.00007  -2.82086
   D94        1.30974   0.00000   0.00014  -0.00024  -0.00010   1.30964
   D95       -0.73517   0.00000   0.00015  -0.00024  -0.00009  -0.73527
   D96       -3.09782   0.00000  -0.00003  -0.00002  -0.00004  -3.09786
   D97        0.01087   0.00000  -0.00002  -0.00001  -0.00003   0.01084
   D98       -2.69863   0.00000   0.00036  -0.00019   0.00017  -2.69846
   D99       -0.62905   0.00000   0.00033  -0.00016   0.00017  -0.62889
   D100       1.41243   0.00000   0.00030  -0.00015   0.00015   1.41258
   D101      -0.45487   0.00000   0.00035  -0.00014   0.00021  -0.45467
   D102       1.61471   0.00000   0.00031  -0.00011   0.00020   1.61491
   D103      -2.62700   0.00000   0.00029  -0.00010   0.00019  -2.62681
   D104       1.48404   0.00000   0.00036  -0.00017   0.00019   1.48422
   D105      -2.72957   0.00000   0.00033  -0.00015   0.00018  -2.72939
   D106      -0.68809   0.00000   0.00030  -0.00014   0.00017  -0.68792
   D107      -0.64956   0.00000  -0.00009   0.00022   0.00012  -0.64943
   D108       2.52475   0.00000  -0.00010   0.00021   0.00011   2.52486
   D109      -2.88513   0.00000  -0.00010   0.00020   0.00010  -2.88504
   D110       0.28917   0.00000  -0.00011   0.00020   0.00009   0.28926
   D111       1.43180   0.00000  -0.00011   0.00023   0.00012   1.43192
   D112      -1.67708   0.00000  -0.00012   0.00023   0.00011  -1.67697
   D113      -3.08945   0.00000  -0.00019  -0.00016  -0.00035  -3.08980
   D114       0.01761   0.00000  -0.00018  -0.00015  -0.00033   0.01728
         Item               Value     Threshold  Converged?
 Maximum Force            0.000020     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.001558     0.001800     YES
 RMS     Displacement     0.000367     0.001200     YES
 Predicted change in Energy=-9.030114D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.543          -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.5151         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4744         -DE/DX =    0.0                 !
 ! R4    R(1,35)                 1.0867         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5248         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5256         -DE/DX =    0.0                 !
 ! R7    R(2,34)                 1.0879         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.0862         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0854         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0832         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0868         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.0862         -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0848         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.2072         -DE/DX =    0.0                 !
 ! R15   R(11,36)                1.3073         -DE/DX =    0.0                 !
 ! R16   R(13,14)                1.0083         -DE/DX =    0.0                 !
 ! R17   R(13,15)                1.0104         -DE/DX =    0.0                 !
 ! R18   R(13,16)                2.0236         -DE/DX =    0.0                 !
 ! R19   R(16,28)                2.0259         -DE/DX =    0.0                 !
 ! R20   R(16,30)                2.0691         -DE/DX =    0.0                 !
 ! R21   R(16,33)                2.2856         -DE/DX =    0.0                 !
 ! R22   R(17,21)                1.0886         -DE/DX =    0.0                 !
 ! R23   R(18,20)                1.0842         -DE/DX =    0.0                 !
 ! R24   R(19,20)                1.0875         -DE/DX =    0.0                 !
 ! R25   R(20,21)                1.5275         -DE/DX =    0.0                 !
 ! R26   R(20,27)                1.0845         -DE/DX =    0.0                 !
 ! R27   R(21,23)                1.5275         -DE/DX =    0.0                 !
 ! R28   R(21,26)                1.5448         -DE/DX =    0.0                 !
 ! R29   R(22,23)                1.0876         -DE/DX =    0.0                 !
 ! R30   R(23,24)                1.0807         -DE/DX =    0.0                 !
 ! R31   R(23,32)                1.0849         -DE/DX =    0.0                 !
 ! R32   R(25,29)                1.2962         -DE/DX =    0.0                 !
 ! R33   R(25,31)                0.9614         -DE/DX =    0.0                 !
 ! R34   R(26,28)                1.4737         -DE/DX =    0.0                 !
 ! R35   R(26,29)                1.5156         -DE/DX =    0.0                 !
 ! R36   R(26,38)                1.0886         -DE/DX =    0.0                 !
 ! R37   R(28,39)                1.01           -DE/DX =    0.0                 !
 ! R38   R(28,40)                1.0077         -DE/DX =    0.0                 !
 ! R39   R(29,30)                1.2163         -DE/DX =    0.0                 !
 ! R40   R(36,37)                0.9604         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             115.9363         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             112.3956         -DE/DX =    0.0                 !
 ! A3    A(2,1,35)             108.5586         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            107.763          -DE/DX =    0.0                 !
 ! A5    A(11,1,35)            104.7271         -DE/DX =    0.0                 !
 ! A6    A(13,1,35)            106.8329         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.9959         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              112.8416         -DE/DX =    0.0                 !
 ! A9    A(1,2,34)             103.8436         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              111.6536         -DE/DX =    0.0                 !
 ! A11   A(3,2,34)             106.9208         -DE/DX =    0.0                 !
 ! A12   A(7,2,34)             107.9758         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              111.2083         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              109.3336         -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              111.888          -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.8388         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              108.3599         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              108.0792         -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              112.7096         -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              111.3136         -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.7484         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              108.1189         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.0816         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             107.6544         -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            123.0201         -DE/DX =    0.0                 !
 ! A26   A(1,11,36)            114.1878         -DE/DX =    0.0                 !
 ! A27   A(12,11,36)           122.7472         -DE/DX =    0.0                 !
 ! A28   A(1,13,14)            108.9387         -DE/DX =    0.0                 !
 ! A29   A(1,13,15)            110.1839         -DE/DX =    0.0                 !
 ! A30   A(1,13,16)            113.8037         -DE/DX =    0.0                 !
 ! A31   A(14,13,15)           106.3156         -DE/DX =    0.0                 !
 ! A32   A(14,13,16)           110.1668         -DE/DX =    0.0                 !
 ! A33   A(15,13,16)           107.1618         -DE/DX =    0.0                 !
 ! A34   A(13,16,30)            91.1179         -DE/DX =    0.0                 !
 ! A35   A(13,16,33)            95.2988         -DE/DX =    0.0                 !
 ! A36   A(28,16,30)            78.7432         -DE/DX =    0.0                 !
 ! A37   A(28,16,33)            95.5075         -DE/DX =    0.0                 !
 ! A38   A(30,16,33)           159.1132         -DE/DX =    0.0                 !
 ! A39   A(18,20,19)           108.3678         -DE/DX =    0.0                 !
 ! A40   A(18,20,21)           113.2114         -DE/DX =    0.0                 !
 ! A41   A(18,20,27)           107.1304         -DE/DX =    0.0                 !
 ! A42   A(19,20,21)           111.1284         -DE/DX =    0.0                 !
 ! A43   A(19,20,27)           107.6626         -DE/DX =    0.0                 !
 ! A44   A(21,20,27)           109.1207         -DE/DX =    0.0                 !
 ! A45   A(17,21,20)           108.2779         -DE/DX =    0.0                 !
 ! A46   A(17,21,23)           109.0383         -DE/DX =    0.0                 !
 ! A47   A(17,21,26)           107.9109         -DE/DX =    0.0                 !
 ! A48   A(20,21,23)           109.034          -DE/DX =    0.0                 !
 ! A49   A(20,21,26)           110.8618         -DE/DX =    0.0                 !
 ! A50   A(23,21,26)           111.6382         -DE/DX =    0.0                 !
 ! A51   A(21,23,22)           110.2893         -DE/DX =    0.0                 !
 ! A52   A(21,23,24)           112.8734         -DE/DX =    0.0                 !
 ! A53   A(21,23,32)           109.3538         -DE/DX =    0.0                 !
 ! A54   A(22,23,24)           108.4161         -DE/DX =    0.0                 !
 ! A55   A(22,23,32)           107.6995         -DE/DX =    0.0                 !
 ! A56   A(24,23,32)           108.0533         -DE/DX =    0.0                 !
 ! A57   A(29,25,31)           110.4461         -DE/DX =    0.0                 !
 ! A58   A(21,26,28)           114.8294         -DE/DX =    0.0                 !
 ! A59   A(21,26,29)           115.6163         -DE/DX =    0.0                 !
 ! A60   A(21,26,38)           108.4555         -DE/DX =    0.0                 !
 ! A61   A(28,26,29)           105.5574         -DE/DX =    0.0                 !
 ! A62   A(28,26,38)           106.9148         -DE/DX =    0.0                 !
 ! A63   A(29,26,38)           104.6931         -DE/DX =    0.0                 !
 ! A64   A(16,28,26)           113.1321         -DE/DX =    0.0                 !
 ! A65   A(16,28,39)           105.9391         -DE/DX =    0.0                 !
 ! A66   A(16,28,40)           110.4889         -DE/DX =    0.0                 !
 ! A67   A(26,28,39)           110.4832         -DE/DX =    0.0                 !
 ! A68   A(26,28,40)           110.4689         -DE/DX =    0.0                 !
 ! A69   A(39,28,40)           105.9995         -DE/DX =    0.0                 !
 ! A70   A(25,29,26)           116.4983         -DE/DX =    0.0                 !
 ! A71   A(25,29,30)           122.0071         -DE/DX =    0.0                 !
 ! A72   A(26,29,30)           121.467          -DE/DX =    0.0                 !
 ! A73   A(16,30,29)           114.8633         -DE/DX =    0.0                 !
 ! A74   A(11,36,37)           109.9632         -DE/DX =    0.0                 !
 ! A75   L(13,16,28,30,-1)     169.8611         -DE/DX =    0.0                 !
 ! A76   L(13,16,28,30,-2)     176.2339         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -77.8328         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)            50.0259         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,34)          166.6859         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           157.6021         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -74.5392         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,34)           42.1208         -DE/DX =    0.0                 !
 ! D7    D(35,1,2,3)            39.6498         -DE/DX =    0.0                 !
 ! D8    D(35,1,2,7)           167.5085         -DE/DX =    0.0                 !
 ! D9    D(35,1,2,34)          -75.8315         -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)         -136.7099         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,36)           45.6715         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)          -9.7908         -DE/DX =    0.0                 !
 ! D13   D(13,1,11,36)         172.5905         -DE/DX =    0.0                 !
 ! D14   D(35,1,11,12)         103.7006         -DE/DX =    0.0                 !
 ! D15   D(35,1,11,36)         -73.918          -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)          -78.6092         -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)           37.6592         -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)          158.0418         -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)         152.4333         -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)         -91.2982         -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)          29.0843         -DE/DX =    0.0                 !
 ! D22   D(35,1,13,14)          40.3589         -DE/DX =    0.0                 !
 ! D23   D(35,1,13,15)         156.6273         -DE/DX =    0.0                 !
 ! D24   D(35,1,13,16)         -82.9901         -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -51.8259         -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)           -170.7978         -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             69.5072         -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)            179.6971         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             60.7253         -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -58.9698         -DE/DX =    0.0                 !
 ! D31   D(34,2,3,4)            61.8022         -DE/DX =    0.0                 !
 ! D32   D(34,2,3,5)           -57.1696         -DE/DX =    0.0                 !
 ! D33   D(34,2,3,6)          -176.8647         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             52.9222         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -68.7568         -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           172.1684         -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -178.5188         -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             59.8022         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -59.2726         -DE/DX =    0.0                 !
 ! D40   D(34,2,7,8)           -61.2588         -DE/DX =    0.0                 !
 ! D41   D(34,2,7,9)           177.0622         -DE/DX =    0.0                 !
 ! D42   D(34,2,7,10)           57.9874         -DE/DX =    0.0                 !
 ! D43   D(1,11,36,37)         177.2786         -DE/DX =    0.0                 !
 ! D44   D(12,11,36,37)         -0.3474         -DE/DX =    0.0                 !
 ! D45   D(1,13,16,30)        -120.905          -DE/DX =    0.0                 !
 ! D46   D(1,13,16,33)          78.9956         -DE/DX =    0.0                 !
 ! D47   D(14,13,16,30)        116.4173         -DE/DX =    0.0                 !
 ! D48   D(14,13,16,33)        -43.6822         -DE/DX =    0.0                 !
 ! D49   D(15,13,16,30)          1.1625         -DE/DX =    0.0                 !
 ! D50   D(15,13,16,33)       -158.9369         -DE/DX =    0.0                 !
 ! D51   D(1,13,28,26)         -96.9191         -DE/DX =    0.0                 !
 ! D52   D(1,13,28,39)         143.4213         -DE/DX =    0.0                 !
 ! D53   D(1,13,28,40)          25.7862         -DE/DX =    0.0                 !
 ! D54   D(14,13,28,26)        136.466          -DE/DX =    0.0                 !
 ! D55   D(14,13,28,39)         16.8064         -DE/DX =    0.0                 !
 ! D56   D(14,13,28,40)       -100.8286         -DE/DX =    0.0                 !
 ! D57   D(15,13,28,26)         22.2381         -DE/DX =    0.0                 !
 ! D58   D(15,13,28,39)        -97.4214         -DE/DX =    0.0                 !
 ! D59   D(15,13,28,40)        144.9435         -DE/DX =    0.0                 !
 ! D60   D(30,16,28,26)         22.0429         -DE/DX =    0.0                 !
 ! D61   D(30,16,28,39)        -99.1383         -DE/DX =    0.0                 !
 ! D62   D(30,16,28,40)        146.4856         -DE/DX =    0.0                 !
 ! D63   D(33,16,28,26)       -178.2652         -DE/DX =    0.0                 !
 ! D64   D(33,16,28,39)         60.5535         -DE/DX =    0.0                 !
 ! D65   D(33,16,28,40)        -53.8225         -DE/DX =    0.0                 !
 ! D66   D(13,16,30,29)        163.2627         -DE/DX =    0.0                 !
 ! D67   D(28,16,30,29)        -12.9712         -DE/DX =    0.0                 !
 ! D68   D(33,16,30,29)        -88.6651         -DE/DX =    0.0                 !
 ! D69   D(18,20,21,17)        -53.9238         -DE/DX =    0.0                 !
 ! D70   D(18,20,21,23)       -172.4363         -DE/DX =    0.0                 !
 ! D71   D(18,20,21,26)         64.2712         -DE/DX =    0.0                 !
 ! D72   D(19,20,21,17)       -176.1523         -DE/DX =    0.0                 !
 ! D73   D(19,20,21,23)         65.3353         -DE/DX =    0.0                 !
 ! D74   D(19,20,21,26)        -57.9573         -DE/DX =    0.0                 !
 ! D75   D(27,20,21,17)         65.2771         -DE/DX =    0.0                 !
 ! D76   D(27,20,21,23)        -53.2354         -DE/DX =    0.0                 !
 ! D77   D(27,20,21,26)       -176.5279         -DE/DX =    0.0                 !
 ! D78   D(17,21,23,22)       -178.3495         -DE/DX =    0.0                 !
 ! D79   D(17,21,23,24)         60.216          -DE/DX =    0.0                 !
 ! D80   D(17,21,23,32)        -60.0939         -DE/DX =    0.0                 !
 ! D81   D(20,21,23,22)        -60.3145         -DE/DX =    0.0                 !
 ! D82   D(20,21,23,24)        178.251          -DE/DX =    0.0                 !
 ! D83   D(20,21,23,32)         57.9411         -DE/DX =    0.0                 !
 ! D84   D(26,21,23,22)         62.5142         -DE/DX =    0.0                 !
 ! D85   D(26,21,23,24)        -58.9203         -DE/DX =    0.0                 !
 ! D86   D(26,21,23,32)       -179.2302         -DE/DX =    0.0                 !
 ! D87   D(17,21,26,28)         78.5777         -DE/DX =    0.0                 !
 ! D88   D(17,21,26,29)        -44.7603         -DE/DX =    0.0                 !
 ! D89   D(17,21,26,38)       -161.9253         -DE/DX =    0.0                 !
 ! D90   D(20,21,26,28)        -39.84           -DE/DX =    0.0                 !
 ! D91   D(20,21,26,29)       -163.178          -DE/DX =    0.0                 !
 ! D92   D(20,21,26,38)         79.657          -DE/DX =    0.0                 !
 ! D93   D(23,21,26,28)       -161.6194         -DE/DX =    0.0                 !
 ! D94   D(23,21,26,29)         75.0426         -DE/DX =    0.0                 !
 ! D95   D(23,21,26,38)        -42.1224         -DE/DX =    0.0                 !
 ! D96   D(31,25,29,26)       -177.4919         -DE/DX =    0.0                 !
 ! D97   D(31,25,29,30)          0.6229         -DE/DX =    0.0                 !
 ! D98   D(21,26,28,16)       -154.6204         -DE/DX =    0.0                 !
 ! D99   D(21,26,28,39)        -36.0421         -DE/DX =    0.0                 !
 ! D100  D(21,26,28,40)         80.9261         -DE/DX =    0.0                 !
 ! D101  D(29,26,28,16)        -26.0623         -DE/DX =    0.0                 !
 ! D102  D(29,26,28,39)         92.516          -DE/DX =    0.0                 !
 ! D103  D(29,26,28,40)       -150.5159         -DE/DX =    0.0                 !
 ! D104  D(38,26,28,16)         85.0291         -DE/DX =    0.0                 !
 ! D105  D(38,26,28,39)       -156.3926         -DE/DX =    0.0                 !
 ! D106  D(38,26,28,40)        -39.4245         -DE/DX =    0.0                 !
 ! D107  D(21,26,29,25)        -37.2169         -DE/DX =    0.0                 !
 ! D108  D(21,26,29,30)        144.6573         -DE/DX =    0.0                 !
 ! D109  D(28,26,29,25)       -165.306          -DE/DX =    0.0                 !
 ! D110  D(28,26,29,30)         16.5682         -DE/DX =    0.0                 !
 ! D111  D(38,26,29,25)         82.0362         -DE/DX =    0.0                 !
 ! D112  D(38,26,29,30)        -96.0896         -DE/DX =    0.0                 !
 ! D113  D(25,29,30,16)       -177.0127         -DE/DX =    0.0                 !
 ! D114  D(26,29,30,16)          1.0092         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   37       0.001 Angstoms.
 Leave Link  103 at Fri Aug  6 14:21:35 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.793356    0.146516    0.084003
      2          6           0       -3.984881   -0.757390    0.463633
      3          6           0       -5.255336   -0.424998   -0.311267
      4          1           0       -5.490088    0.633456   -0.245549
      5          1           0       -6.088771   -0.977278    0.111173
      6          1           0       -5.171401   -0.691519   -1.357768
      7          6           0       -3.649645   -2.243600    0.384225
      8          1           0       -2.760584   -2.504100    0.952371
      9          1           0       -3.498235   -2.559780   -0.643815
     10          1           0       -4.469437   -2.826464    0.790333
     11          6           0       -2.094301   -0.190303   -1.217342
     12          8           0       -0.892919   -0.201219   -1.335065
     13          7           0       -1.769575    0.200895    1.143580
     14          1           0       -2.080641    0.830401    1.867187
     15          1           0       -1.670202   -0.705334    1.579164
     16         29           0        0.062373    0.749416    0.481818
     17          1           0        4.453238   -0.217498    0.883873
     18          1           0        4.418524    1.865138   -0.451052
     19          1           0        4.465098    0.929280   -1.942053
     20          6           0        4.748410    0.931303   -0.892128
     21          6           0        4.202741   -0.300406   -0.172234
     22          1           0        4.656334   -1.635986   -1.808915
     23          6           0        4.869768   -1.549032   -0.746006
     24          1           0        4.549283   -2.458392   -0.257924
     25          8           0        2.586444   -2.402312    0.972000
     26          6           0        2.664139   -0.370688   -0.291469
     27          1           0        5.831780    0.920239   -0.843622
     28          7           0        1.973882    0.925274   -0.165866
     29          6           0        1.972538   -1.296317    0.689244
     30          8           0        0.882320   -1.026616    1.156113
     31          1           0        2.055672   -2.938082    1.568203
     32          1           0        5.945500   -1.466968   -0.631214
     33         17           0       -0.407848    2.984079    0.386946
     34          1           0       -4.176319   -0.511620    1.505965
     35          1           0       -3.158566    1.160783   -0.053059
     36          8           0       -2.904901   -0.420816   -2.216747
     37          1           0       -2.400159   -0.585367   -3.017104
     38          1           0        2.412397   -0.769848   -1.272417
     39          1           0        2.442867    1.511490    0.509827
     40          1           0        2.005692    1.427523   -1.038848
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543015   0.000000
     3  C    2.558165   1.524798   0.000000
     4  H    2.760086   2.168649   1.086164   0.000000
     5  H    3.481869   2.144512   1.085395   1.755032   0.000000
     6  H    2.904497   2.174780   1.083164   1.759020   1.755282
     7  C    2.556563   1.525618   2.523740   3.472938   2.761787
     8  H    2.789426   2.188325   3.484714   4.327755   3.757077
     9  H    2.889742   2.170685   2.784831   3.784554   3.128130
    10  H    3.485219   2.150022   2.756483   3.753108   2.550096
    11  C    1.515132   2.592597   3.296694   3.626890   4.282531
    12  O    2.397152   3.620065   4.486527   4.797676   5.448922
    13  N    1.474377   2.507633   3.828688   3.994873   4.594498
    14  H    2.038481   2.849065   4.049737   4.015814   4.734595
    15  H    2.054904   2.569992   4.062696   4.439985   4.663979
    16  Cu   2.945664   4.318688   5.503295   5.601101   6.399643
    17  H    7.299687   8.465810   9.784059  10.043378  10.597560
    18  H    7.433113   8.850509   9.942224   9.986984  10.899480
    19  H    7.576463   8.946191   9.948888  10.103038  10.919472
    20  C    7.645062   8.997786  10.111968  10.263217  11.049606
    21  C    7.015039   8.224982   9.459919   9.737988  10.317640
    22  H    7.890395   8.978140  10.097061  10.514007  10.935169
    23  C    7.892229   8.971886  10.196577  10.599072  11.006872
    24  H    7.798513   8.731896  10.013395  10.504696  10.747005
    25  O    6.018913   6.793124   8.188410   8.713707   8.833522
    26  C    5.494792   6.702924   7.919686   8.215950   8.783138
    27  H    8.709312  10.044411  11.181109  11.341280  12.108334
    28  N    4.836886   6.223704   7.355676   7.470098   8.288717
    29  C    5.016157   5.985999   7.348631   7.764576   8.088304
    30  O    4.004529   4.923582   6.339240   6.732613   7.049145
    31  H    5.935543   6.516424   7.956056   8.543071   8.502920
    32  H    8.915295  10.015721  11.253746  11.633280  12.067089
    33  Cl   3.719434   5.176837   5.967197   5.635126   6.931182
    34  H    2.089905   1.087891   2.115209   2.470827   2.412416
    35  H    1.086693   2.151547   2.641556   2.398150   3.631030
    36  O    2.372290   2.909308   3.025792   3.417646   3.983201
    37  H    3.210471   3.828376   3.936916   4.326050   4.852378
    38  H    5.457057   6.628665   7.735429   8.091539   8.615522
    39  H    5.427939   6.816590   7.980383   8.017064   8.896165
    40  H    5.092410   6.551203   7.528860   7.579352   8.522086
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785541   0.000000
     8  H    3.799241   1.086774   0.000000
     9  H    2.607606   1.086169   1.759272   0.000000
    10  H    3.108871   1.084764   1.746526   1.752465   0.000000
    11  C    3.120814   3.033173   3.241179   2.813252   4.076932
    12  O    4.306543   3.837553   3.744836   3.581663   4.919422
    13  N    4.315734   3.175978   2.887154   3.715424   4.071725
    14  H    4.719043   3.756385   3.523933   4.450621   4.498735
    15  H    4.569918   2.777109   2.194848   3.423786   3.599606
    16  Cu   5.731732   4.769354   4.333113   4.989565   5.780951
    17  H    9.893600   8.367284   7.567857   8.428881   9.296751
    18  H    9.966207   9.092566   8.520529   9.071501  10.126599
    19  H    9.789305   9.018192   8.507424   8.790543  10.069631
    20  C   10.062456   9.068430   8.461038   8.958598  10.095554
    21  C    9.456902   8.108367   7.389783   8.039415   9.083731
    22  H    9.883315   8.612104   7.961720   8.289020   9.563107
    23  C   10.096269   8.622079   7.875208   8.429444   9.550546
    24  H    9.940985   8.226840   7.409524   8.057403   9.086893
    25  O    8.278816   6.265738   5.348033   6.297538   7.070953
    26  C    7.914266   6.620289   5.960386   6.549132   7.621617
    27  H   11.132479  10.070497   9.422335   9.959902  11.082539
    28  N    7.422245   6.478304   5.951994   6.505237   7.517062
    29  C    7.455997   5.709581   4.891872   5.770853   6.621979
    30  O    6.563491   4.755582   3.936396   4.977911   5.658140
    31  H    8.114119   5.868113   4.874824   5.990160   6.572259
    32  H   11.167573   9.679932   8.909505   9.506763  10.599054
    33  Cl   6.264621   6.151250   5.997931   6.430189   7.100819
    34  H    3.037024   2.129657   2.506142   3.045703   2.440604
    35  H    3.030642   3.467304   3.821079   3.782454   4.281101
    36  O    2.438882   3.262245   3.795287   2.720538   4.156615
    37  H    3.231787   3.984971   4.423593   3.276672   4.878627
    38  H    7.584683   6.454825   5.892117   6.207622   7.472901
    39  H    8.143601   7.157875   6.587618   7.294027   8.165567
    40  H    7.490174   6.890944   6.491532   6.807925   7.960503
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207186   0.000000
    13  N    2.415044   2.659681   0.000000
    14  H    3.249053   3.567820   1.008289   0.000000
    15  H    2.874990   3.057946   1.010376   1.615518   0.000000
    16  Cu   2.901975   2.262157   2.023570   2.553099   2.514415
    17  H    6.876490   5.788380   6.242267   6.690036   6.182065
    18  H    6.872331   5.767385   6.603417   6.977396   6.913877
    19  H    6.693608   5.509520   6.994485   7.574087   7.260361
    20  C    6.941647   5.770909   6.867440   7.366135   7.069969
    21  C    6.384130   5.227596   6.136059   6.702153   6.141891
    22  H    6.928999   5.751286   7.306412   8.061242   7.236729
    23  C    7.111017   5.947449   7.121352   7.797350   6.992099
    24  H    7.085331   5.989376   6.997426   7.699879   6.717894
    25  O    5.620995   4.719463   5.077502   5.747476   4.622491
    26  C    4.851034   3.710859   4.695092   5.349332   4.732628
    27  H    8.012224   6.835259   7.889678   8.364387   8.049355
    28  N    4.347440   3.294626   4.031482   4.536680   4.356991
    29  C    4.625745   3.675311   4.056041   4.726388   3.796153
    30  O    3.897818   3.168394   2.922239   3.568371   2.607213
    31  H    5.703668   4.961206   4.966487   5.603565   4.343664
    32  H    8.161607   6.990100   8.090367   8.714291   7.966479
    33  Cl   3.936314   3.653320   3.189500   3.102850   4.077584
    34  H    3.443029   4.352990   2.536025   2.514631   2.514658
    35  H    2.076933   2.937983   2.069450   2.226750   2.891673
    36  O    1.307294   2.207636   3.601012   4.350110   4.001796
    37  H    1.867824   2.290982   4.281020   5.095369   4.655418
    38  H    4.544143   3.354457   4.926284   5.710106   4.980291
    39  H    5.144426   4.179052   4.456901   4.771628   4.793238
    40  H    4.411254   3.338037   4.529928   5.049724   4.991519
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.514008   0.000000
    18  H    4.592508   2.473985   0.000000
    19  H    5.029064   3.049771   1.760989   0.000000
    20  C    4.886692   2.135662   1.084168   1.087480   0.000000
    21  C    4.321175   1.088570   2.194056   2.170995   1.527452
    22  H    5.660572   3.050322   3.762740   2.575828   2.727627
    23  C    5.468223   2.145457   3.456468   2.781424   2.487598
    24  H    5.565034   2.516849   4.329815   3.784138   3.454258
    25  O    4.067506   2.875082   4.857234   4.808384   4.388857
    26  C    2.936289   2.146106   2.846445   2.767273   2.529854
    27  H    5.922164   2.485772   1.744774   1.753412   1.084511
    28  N    2.025904   2.924908   2.634568   3.059577   2.868013
    29  C    2.806560   2.712122   4.156672   4.253218   3.894676
    30  O    2.069124   3.671545   4.842516   5.124497   4.793266
    31  H    4.330255   3.690285   5.721134   5.751845   5.317538
    32  H    6.384542   2.466477   3.669747   3.106750   2.693103
    33  Cl   2.285570   5.841849   5.024753   5.778585   5.695343
    34  H    4.539340   8.656949   9.129634   9.414835   9.353271
    35  H    3.290860   7.792115   7.620157   7.857617   7.954682
    36  O    4.178086   7.987327   7.872472   7.497673   7.883908
    37  H    4.481982   7.894428   7.686614   7.112077   7.610378
    38  H    3.302744   3.019886   3.412087   2.747550   2.914703
    39  H    2.499659   2.677854   2.225213   3.231115   2.760004
    40  H    2.559051   3.520430   2.521660   2.666965   2.791104
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160612   0.000000
    23  C    1.527484   1.087608   0.000000
    24  H    2.187313   1.758802   1.080680   0.000000
    25  O    2.887853   3.550379   2.982147   2.317022   0.000000
    26  C    1.544815   2.805790   2.541633   2.813076   2.393718
    27  H    2.143480   2.974517   2.651848   3.661009   4.986786
    28  N    2.543647   4.056502   3.852909   4.253276   3.569706
    29  C    2.589940   3.682246   3.243108   2.981133   1.296170
    30  O    3.649258   4.837965   4.448676   4.182834   2.197835
    31  H    3.820518   4.456885   3.899251   3.127768   0.961366
    32  H    2.146798   1.754280   1.084948   1.752624   3.837763
    33  Cl   5.688415   7.198107   7.048824   7.389824   6.190419
    34  H    8.548077   9.500968   9.379728   9.112483   7.042358
    35  H    7.505872   8.483961   8.501612   8.517706   6.837509
    36  O    7.396831   7.669109   7.992585   7.972048   6.652015
    37  H    7.195330   7.235856   7.677133   7.708180   6.639311
    38  H    2.153163   2.464401   2.631141   2.906313   2.780763
    39  H    2.616358   4.492505   4.102897   4.559209   3.943611
    40  H    2.926394   4.123589   4.141083   4.709568   4.364449
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.464869   0.000000
    28  N    1.473685   3.916983   0.000000
    29  C    1.515553   4.707075   2.380480   0.000000
    30  O    2.387596   5.682107   2.597886   1.216257   0.000000
    31  H    3.228021   5.912912   4.235470   1.864100   2.280411
    32  H    3.476289   2.399335   4.659734   4.190127   5.387416
    33  Cl   4.599111   6.686307   3.196392   4.907079   4.282736
    34  H    7.074073  10.379443   6.533350   6.252298   5.096807
    35  H    6.025457   9.028243   5.139087   5.737297   4.751375
    36  O    5.892658   8.945026   5.460823   5.744623   5.107467
    37  H    5.755197   8.646138   5.435424   5.776066   5.327768
    38  H    1.088560   3.838286   2.071277   2.078163   2.881810
    39  H    2.057579   3.696773   1.010029   2.852575   3.048767
    40  H    2.055648   3.864505   1.007652   3.225942   3.478881
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.704506   0.000000
    33  Cl   6.521985   7.823907   0.000000
    34  H    6.687997  10.389007   5.260560   0.000000
    35  H    6.827698   9.493332   3.329333   2.502660   0.000000
    36  O    6.728280   9.051958   4.960625   3.934886   2.692090
    37  H    6.812836   8.724662   5.319569   4.859870   3.522753
    38  H    3.591324   3.657859   4.979884   7.155227   6.020781
    39  H    4.590073   4.737259   3.210950   6.992775   5.640558
    40  H    5.085048   4.905744   3.206390   6.960863   5.264265
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960424   0.000000
    38  H    5.411769   5.122369   0.000000
    39  H    6.306079   6.347516   2.895139   0.000000
    40  H    5.377520   5.232279   2.246865   1.611387   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.48D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.793506    0.146465   -0.082731
      2          6           0        3.985084   -0.756967   -0.463318
      3          6           0        5.255470   -0.425442    0.312066
      4          1           0        5.490199    0.633093    0.247598
      5          1           0        6.088953   -0.977209   -0.110950
      6          1           0        5.171460   -0.693182    1.358251
      7          6           0        3.649881   -2.243277   -0.385665
      8          1           0        2.760871   -2.503140   -0.954182
      9          1           0        3.498400   -2.560656    0.641995
     10          1           0        4.469721   -2.825646   -0.792386
     11          6           0        2.094358   -0.191885    1.218168
     12          8           0        0.892967   -0.202970    1.335784
     13          7           0        1.769805    0.202049   -1.142323
     14          1           0        2.080912    0.832405   -1.865173
     15          1           0        1.670491   -0.703675   -1.578969
     16         29           0       -0.062209    0.749752   -0.480066
     17          1           0       -4.453017   -0.216810   -0.883588
     18          1           0       -4.418462    1.864273    0.453760
     19          1           0       -4.465127    0.926681    1.943669
     20          6           0       -4.748358    0.929917    0.893724
     21          6           0       -4.202600   -0.300939    0.172441
     22          1           0       -4.656284   -1.638434    1.807533
     23          6           0       -4.869638   -1.550250    0.744709
     24          1           0       -4.549091   -2.459032    0.255594
     25          8           0       -2.586158   -2.401471   -0.974111
     26          6           0       -2.664005   -0.371320    0.291714
     27          1           0       -5.831724    0.918881    0.845121
     28          7           0       -1.973773    0.924806    0.167673
     29          6           0       -1.972303   -1.295789   -0.690020
     30          8           0       -0.882055   -1.025516   -1.156491
     31          1           0       -2.055325   -2.936533   -1.570894
     32          1           0       -5.945364   -1.468080    0.629929
     33         17           0        0.407946    2.984316   -0.382560
     34          1           0        4.176597   -0.509980   -1.505348
     35          1           0        3.158677    1.160582    0.055539
     36          8           0        2.904886   -0.423538    2.217367
     37          1           0        2.400086   -0.589034    3.017493
     38          1           0       -2.412329   -0.771614    1.272217
     39          1           0       -2.442721    1.511795   -0.507376
     40          1           0       -2.005664    1.426039    1.041235
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5473833      0.1850107      0.1616582
 Leave Link  202 at Fri Aug  6 14:21:35 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37777-102.75027 -39.75183 -34.83586 -34.82236
 Alpha  occ. eigenvalues --  -34.79663 -19.77458 -19.76232 -19.73373 -19.71568
 Alpha  occ. eigenvalues --  -14.85990 -14.85589 -10.78292 -10.76856 -10.67000
 Alpha  occ. eigenvalues --  -10.66285 -10.61170 -10.60910 -10.57812 -10.57766
 Alpha  occ. eigenvalues --  -10.57233 -10.57154  -9.82682  -7.47758  -7.47426
 Alpha  occ. eigenvalues --   -7.47412  -4.78013  -3.24063  -3.21431  -3.16271
 Alpha  occ. eigenvalues --   -1.32381  -1.30807  -1.22492  -1.20944  -1.08922
 Alpha  occ. eigenvalues --   -1.08458  -0.93954  -0.93701  -0.86981  -0.86345
 Alpha  occ. eigenvalues --   -0.85356  -0.80128  -0.79765  -0.75822  -0.74946
 Alpha  occ. eigenvalues --   -0.69900  -0.69556  -0.67416  -0.66474  -0.65128
 Alpha  occ. eigenvalues --   -0.63918  -0.63045  -0.60215  -0.59149  -0.58486
 Alpha  occ. eigenvalues --   -0.58298  -0.57729  -0.57268  -0.55831  -0.55046
 Alpha  occ. eigenvalues --   -0.54087  -0.53872  -0.53226  -0.53048  -0.52612
 Alpha  occ. eigenvalues --   -0.52001  -0.50137  -0.49361  -0.48017  -0.47745
 Alpha  occ. eigenvalues --   -0.46688  -0.46065  -0.45659  -0.45179  -0.44910
 Alpha  occ. eigenvalues --   -0.43724  -0.42224  -0.41990  -0.41392  -0.41133
 Alpha  occ. eigenvalues --   -0.40748  -0.40538  -0.40188  -0.39094  -0.34640
 Alpha  occ. eigenvalues --   -0.34596  -0.34401
 Alpha virt. eigenvalues --   -0.00545   0.00426   0.01081   0.01488   0.01818
 Alpha virt. eigenvalues --    0.02215   0.02663   0.03207   0.03425   0.04217
 Alpha virt. eigenvalues --    0.04580   0.04838   0.05210   0.05368   0.05740
 Alpha virt. eigenvalues --    0.05807   0.06637   0.06746   0.07011   0.07664
 Alpha virt. eigenvalues --    0.08062   0.08482   0.08758   0.09161   0.09417
 Alpha virt. eigenvalues --    0.09829   0.10320   0.10576   0.11087   0.11408
 Alpha virt. eigenvalues --    0.11770   0.12164   0.12198   0.12694   0.12792
 Alpha virt. eigenvalues --    0.13125   0.13717   0.13755   0.13940   0.14313
 Alpha virt. eigenvalues --    0.14942   0.14967   0.15143   0.15201   0.15552
 Alpha virt. eigenvalues --    0.15999   0.16063   0.16269   0.16796   0.16954
 Alpha virt. eigenvalues --    0.17176   0.17215   0.17583   0.17847   0.18148
 Alpha virt. eigenvalues --    0.18262   0.18929   0.19123   0.19258   0.19505
 Alpha virt. eigenvalues --    0.19873   0.20032   0.20427   0.20771   0.20935
 Alpha virt. eigenvalues --    0.21408   0.21524   0.21733   0.22164   0.22360
 Alpha virt. eigenvalues --    0.22644   0.22775   0.23162   0.23785   0.24144
 Alpha virt. eigenvalues --    0.24578   0.25069   0.25306   0.25351   0.25762
 Alpha virt. eigenvalues --    0.26608   0.26815   0.27202   0.27546   0.27842
 Alpha virt. eigenvalues --    0.28190   0.28359   0.29092   0.29261   0.29622
 Alpha virt. eigenvalues --    0.30079   0.30503   0.30906   0.31196   0.31904
 Alpha virt. eigenvalues --    0.32214   0.32405   0.32540   0.33133   0.33396
 Alpha virt. eigenvalues --    0.33766   0.34096   0.34360   0.34906   0.35286
 Alpha virt. eigenvalues --    0.35783   0.35874   0.36432   0.36807   0.37047
 Alpha virt. eigenvalues --    0.37744   0.37809   0.38430   0.38559   0.39251
 Alpha virt. eigenvalues --    0.39552   0.40078   0.40525   0.41076   0.41551
 Alpha virt. eigenvalues --    0.42346   0.42850   0.43037   0.44106   0.44975
 Alpha virt. eigenvalues --    0.45171   0.45977   0.46415   0.47114   0.47701
 Alpha virt. eigenvalues --    0.48136   0.48770   0.49574   0.50076   0.50449
 Alpha virt. eigenvalues --    0.51049   0.51934   0.52063   0.53046   0.53369
 Alpha virt. eigenvalues --    0.53618   0.55179   0.55288   0.56078   0.56618
 Alpha virt. eigenvalues --    0.57792   0.58435   0.59660   0.59798   0.60549
 Alpha virt. eigenvalues --    0.61210   0.62075   0.62452   0.63118   0.64040
 Alpha virt. eigenvalues --    0.64649   0.65394   0.65678   0.66223   0.67590
 Alpha virt. eigenvalues --    0.68543   0.69118   0.70208   0.70265   0.71328
 Alpha virt. eigenvalues --    0.72587   0.73110   0.73296   0.73716   0.74782
 Alpha virt. eigenvalues --    0.75305   0.75830   0.76034   0.76144   0.77246
 Alpha virt. eigenvalues --    0.77448   0.77877   0.78254   0.79021   0.79757
 Alpha virt. eigenvalues --    0.80143   0.80867   0.81335   0.82321   0.82793
 Alpha virt. eigenvalues --    0.83297   0.83535   0.83743   0.84330   0.85008
 Alpha virt. eigenvalues --    0.85835   0.86307   0.87097   0.87506   0.88569
 Alpha virt. eigenvalues --    0.89534   0.90342   0.93251   0.93941   0.96456
 Alpha virt. eigenvalues --    0.97415   0.98378   0.99005   1.00568   1.02165
 Alpha virt. eigenvalues --    1.04477   1.05883   1.06604   1.07218   1.08070
 Alpha virt. eigenvalues --    1.08186   1.10002   1.10163   1.12436   1.13602
 Alpha virt. eigenvalues --    1.15187   1.15521   1.16387   1.17626   1.18921
 Alpha virt. eigenvalues --    1.19848   1.20773   1.21702   1.22708   1.23308
 Alpha virt. eigenvalues --    1.24860   1.26030   1.26456   1.28413   1.29908
 Alpha virt. eigenvalues --    1.31177   1.31613   1.32992   1.34302   1.34565
 Alpha virt. eigenvalues --    1.35637   1.37002   1.37885   1.39078   1.40797
 Alpha virt. eigenvalues --    1.41501   1.42892   1.45535   1.48489   1.49415
 Alpha virt. eigenvalues --    1.50430   1.51860   1.53466   1.54258   1.54988
 Alpha virt. eigenvalues --    1.55703   1.56521   1.56559   1.56944   1.57877
 Alpha virt. eigenvalues --    1.59304   1.60757   1.61088   1.61657   1.62773
 Alpha virt. eigenvalues --    1.64002   1.64217   1.65829   1.66186   1.66787
 Alpha virt. eigenvalues --    1.67946   1.68355   1.68977   1.69781   1.71025
 Alpha virt. eigenvalues --    1.71916   1.72586   1.73266   1.74000   1.75011
 Alpha virt. eigenvalues --    1.75330   1.76250   1.76861   1.77260   1.77862
 Alpha virt. eigenvalues --    1.79631   1.80614   1.81475   1.82728   1.83548
 Alpha virt. eigenvalues --    1.84510   1.84670   1.85947   1.87654   1.88430
 Alpha virt. eigenvalues --    1.89152   1.89881   1.90369   1.91120   1.91290
 Alpha virt. eigenvalues --    1.92915   1.93919   1.94558   1.95608   1.96519
 Alpha virt. eigenvalues --    1.97514   1.99327   1.99962   2.01766   2.02136
 Alpha virt. eigenvalues --    2.03589   2.04331   2.07105   2.07743   2.08636
 Alpha virt. eigenvalues --    2.10528   2.11620   2.12288   2.14095   2.14230
 Alpha virt. eigenvalues --    2.15955   2.16825   2.18706   2.19071   2.20098
 Alpha virt. eigenvalues --    2.21069   2.21641   2.23246   2.24574   2.25389
 Alpha virt. eigenvalues --    2.26782   2.27886   2.28637   2.29632   2.30028
 Alpha virt. eigenvalues --    2.33718   2.34237   2.35843   2.38699   2.40372
 Alpha virt. eigenvalues --    2.40770   2.44006   2.45900   2.46904   2.47309
 Alpha virt. eigenvalues --    2.49033   2.50992   2.52599   2.53396   2.56746
 Alpha virt. eigenvalues --    2.58394   2.59736   2.60557   2.61340   2.62963
 Alpha virt. eigenvalues --    2.63143   2.64168   2.64627   2.64725   2.65477
 Alpha virt. eigenvalues --    2.66150   2.66638   2.67576   2.67915   2.68997
 Alpha virt. eigenvalues --    2.71263   2.72068   2.73624   2.73930   2.74450
 Alpha virt. eigenvalues --    2.74883   2.76196   2.77484   2.77991   2.78974
 Alpha virt. eigenvalues --    2.80529   2.80801   2.82469   2.83701   2.84265
 Alpha virt. eigenvalues --    2.85200   2.85643   2.88210   2.89084   2.90106
 Alpha virt. eigenvalues --    2.91800   2.92886   2.95366   2.96310   2.97883
 Alpha virt. eigenvalues --    2.98499   3.00046   3.00863   3.02714   3.03829
 Alpha virt. eigenvalues --    3.05183   3.06848   3.08374   3.09180   3.09855
 Alpha virt. eigenvalues --    3.12019   3.13316   3.15044   3.16459   3.16872
 Alpha virt. eigenvalues --    3.17756   3.18856   3.20987   3.24171   3.26083
 Alpha virt. eigenvalues --    3.27477   3.30609   3.31373   3.32776   3.33714
 Alpha virt. eigenvalues --    3.35880   3.36331   3.38734   3.40406   3.42450
 Alpha virt. eigenvalues --    3.44737   3.48099   3.50295   3.60278   3.61548
 Alpha virt. eigenvalues --    3.71227   3.73919   3.75427   3.76421   3.83440
 Alpha virt. eigenvalues --    3.85271   3.94617   3.94822   3.95105   3.95448
 Alpha virt. eigenvalues --    3.98110   3.98647   3.99484   3.99848   4.00601
 Alpha virt. eigenvalues --    4.01673   4.02512   4.03376   4.04439   4.06245
 Alpha virt. eigenvalues --    4.07668   4.08167   4.09880   4.11638   4.15834
 Alpha virt. eigenvalues --    4.24552   4.25140   4.25529   4.26994   4.31291
 Alpha virt. eigenvalues --    4.39569   4.41941   4.46451   4.47499   4.50407
 Alpha virt. eigenvalues --    4.54389   4.88120   4.89383   4.98556   4.99371
 Alpha virt. eigenvalues --    5.18109   5.19858   5.24831   5.29088   5.46757
 Alpha virt. eigenvalues --    5.48676   5.60260   5.62580   5.85624   5.86577
 Alpha virt. eigenvalues --    6.11454   6.13976   7.62380   7.65665   7.66998
 Alpha virt. eigenvalues --    7.73828   7.79916  10.07827  10.14303  10.20302
 Alpha virt. eigenvalues --   10.29399  24.21087  24.21465  24.24031  24.26293
 Alpha virt. eigenvalues --   24.27092  24.29092  24.41971  24.42348  24.42596
 Alpha virt. eigenvalues --   24.43243  26.30896  26.52024  26.82771  32.99492
 Alpha virt. eigenvalues --   36.09958  36.12410  43.73207  43.77713  43.84343
 Alpha virt. eigenvalues --   50.48635  50.50560  50.61384  50.62838 185.52618
 Alpha virt. eigenvalues --  217.12719 982.31754
  Beta  occ. eigenvalues -- -325.37774-102.74952 -39.72257 -34.79635 -34.79264
  Beta  occ. eigenvalues --  -34.78818 -19.77452 -19.76232 -19.73207 -19.71559
  Beta  occ. eigenvalues --  -14.85776 -14.85371 -10.78296 -10.76855 -10.67003
  Beta  occ. eigenvalues --  -10.66293 -10.61166 -10.60904 -10.57811 -10.57766
  Beta  occ. eigenvalues --  -10.57231 -10.57152  -9.82606  -7.47504  -7.47382
  Beta  occ. eigenvalues --   -7.47369  -4.71531  -3.14061  -3.13205  -3.12550
  Beta  occ. eigenvalues --   -1.32280  -1.30801  -1.22267  -1.20929  -1.08573
  Beta  occ. eigenvalues --   -1.08123  -0.93874  -0.93626  -0.86573  -0.86134
  Beta  occ. eigenvalues --   -0.85322  -0.80125  -0.79750  -0.75686  -0.74887
  Beta  occ. eigenvalues --   -0.69849  -0.69470  -0.66603  -0.66233  -0.64723
  Beta  occ. eigenvalues --   -0.63789  -0.60207  -0.58961  -0.58671  -0.58108
  Beta  occ. eigenvalues --   -0.57420  -0.56955  -0.54811  -0.54557  -0.53071
  Beta  occ. eigenvalues --   -0.52513  -0.52422  -0.51509  -0.51413  -0.50826
  Beta  occ. eigenvalues --   -0.49944  -0.49114  -0.48199  -0.47761  -0.46457
  Beta  occ. eigenvalues --   -0.46077  -0.45510  -0.45210  -0.44741  -0.43611
  Beta  occ. eigenvalues --   -0.43064  -0.41872  -0.41355  -0.41132  -0.40665
  Beta  occ. eigenvalues --   -0.40539  -0.39901  -0.39143  -0.37540  -0.34354
  Beta  occ. eigenvalues --   -0.34154
  Beta virt. eigenvalues --   -0.03771  -0.00472   0.00451   0.01087   0.01495
  Beta virt. eigenvalues --    0.01826   0.02226   0.02682   0.03216   0.03434
  Beta virt. eigenvalues --    0.04227   0.04595   0.04848   0.05257   0.05375
  Beta virt. eigenvalues --    0.05757   0.05816   0.06646   0.06782   0.07029
  Beta virt. eigenvalues --    0.07672   0.08074   0.08498   0.08783   0.09197
  Beta virt. eigenvalues --    0.09429   0.09847   0.10334   0.10595   0.11099
  Beta virt. eigenvalues --    0.11422   0.11784   0.12207   0.12248   0.12697
  Beta virt. eigenvalues --    0.12816   0.13141   0.13733   0.13763   0.13972
  Beta virt. eigenvalues --    0.14325   0.14958   0.14988   0.15164   0.15259
  Beta virt. eigenvalues --    0.15612   0.16011   0.16069   0.16297   0.16809
  Beta virt. eigenvalues --    0.16985   0.17220   0.17257   0.17600   0.17857
  Beta virt. eigenvalues --    0.18162   0.18274   0.18971   0.19184   0.19273
  Beta virt. eigenvalues --    0.19535   0.19899   0.20039   0.20456   0.20825
  Beta virt. eigenvalues --    0.20966   0.21418   0.21600   0.21763   0.22226
  Beta virt. eigenvalues --    0.22391   0.22672   0.22822   0.23219   0.23825
  Beta virt. eigenvalues --    0.24183   0.24597   0.25091   0.25338   0.25373
  Beta virt. eigenvalues --    0.25828   0.26635   0.26837   0.27249   0.27590
  Beta virt. eigenvalues --    0.27877   0.28223   0.28391   0.29127   0.29285
  Beta virt. eigenvalues --    0.29657   0.30134   0.30534   0.30930   0.31236
  Beta virt. eigenvalues --    0.31926   0.32257   0.32433   0.32596   0.33183
  Beta virt. eigenvalues --    0.33484   0.33808   0.34113   0.34378   0.34940
  Beta virt. eigenvalues --    0.35326   0.35809   0.35942   0.36497   0.36828
  Beta virt. eigenvalues --    0.37127   0.37761   0.37836   0.38472   0.38638
  Beta virt. eigenvalues --    0.39279   0.39650   0.40140   0.40599   0.41098
  Beta virt. eigenvalues --    0.41594   0.42366   0.42897   0.43066   0.44124
  Beta virt. eigenvalues --    0.45012   0.45228   0.45994   0.46473   0.47142
  Beta virt. eigenvalues --    0.47792   0.48178   0.48789   0.49612   0.50110
  Beta virt. eigenvalues --    0.50479   0.51127   0.52011   0.52150   0.53188
  Beta virt. eigenvalues --    0.53487   0.53698   0.55220   0.55344   0.56223
  Beta virt. eigenvalues --    0.56729   0.57886   0.58501   0.59717   0.59855
  Beta virt. eigenvalues --    0.60588   0.61253   0.62088   0.62489   0.63145
  Beta virt. eigenvalues --    0.64123   0.64693   0.65436   0.65751   0.66267
  Beta virt. eigenvalues --    0.67638   0.68578   0.69187   0.70234   0.70339
  Beta virt. eigenvalues --    0.71341   0.72617   0.73135   0.73347   0.73767
  Beta virt. eigenvalues --    0.74847   0.75352   0.75851   0.76051   0.76155
  Beta virt. eigenvalues --    0.77313   0.77471   0.77901   0.78315   0.79058
  Beta virt. eigenvalues --    0.79837   0.80179   0.80979   0.81372   0.82367
  Beta virt. eigenvalues --    0.82824   0.83315   0.83583   0.83796   0.84453
  Beta virt. eigenvalues --    0.85030   0.85883   0.86374   0.87130   0.87546
  Beta virt. eigenvalues --    0.88764   0.89589   0.90502   0.93347   0.94275
  Beta virt. eigenvalues --    0.96553   0.97560   0.98448   0.99066   1.00622
  Beta virt. eigenvalues --    1.02269   1.04675   1.05973   1.06628   1.07336
  Beta virt. eigenvalues --    1.08130   1.08295   1.10236   1.10407   1.12530
  Beta virt. eigenvalues --    1.13852   1.15235   1.15668   1.16437   1.17808
  Beta virt. eigenvalues --    1.19013   1.19885   1.20800   1.21899   1.22759
  Beta virt. eigenvalues --    1.23474   1.24902   1.26082   1.26510   1.28459
  Beta virt. eigenvalues --    1.29954   1.31211   1.31821   1.33035   1.34372
  Beta virt. eigenvalues --    1.34639   1.35725   1.37039   1.37953   1.39121
  Beta virt. eigenvalues --    1.40999   1.41626   1.43056   1.45624   1.48536
  Beta virt. eigenvalues --    1.49488   1.50515   1.51945   1.53589   1.54287
  Beta virt. eigenvalues --    1.55009   1.55715   1.56545   1.56613   1.56970
  Beta virt. eigenvalues --    1.57930   1.59349   1.60845   1.61236   1.61878
  Beta virt. eigenvalues --    1.62886   1.64063   1.64411   1.66158   1.66261
  Beta virt. eigenvalues --    1.66827   1.67974   1.68385   1.69072   1.69838
  Beta virt. eigenvalues --    1.71089   1.71941   1.72598   1.73287   1.74025
  Beta virt. eigenvalues --    1.75244   1.75490   1.76344   1.76941   1.77301
  Beta virt. eigenvalues --    1.77935   1.79698   1.80707   1.81538   1.82830
  Beta virt. eigenvalues --    1.83649   1.84565   1.84752   1.86047   1.87865
  Beta virt. eigenvalues --    1.88529   1.89221   1.89928   1.90543   1.91295
  Beta virt. eigenvalues --    1.91374   1.93010   1.93994   1.94717   1.95788
  Beta virt. eigenvalues --    1.96929   1.97874   1.99441   2.00189   2.02122
  Beta virt. eigenvalues --    2.02291   2.03816   2.04408   2.07191   2.07955
  Beta virt. eigenvalues --    2.08697   2.10623   2.11688   2.12405   2.14254
  Beta virt. eigenvalues --    2.14629   2.16039   2.16944   2.18782   2.19242
  Beta virt. eigenvalues --    2.20181   2.21150   2.21725   2.23348   2.24663
  Beta virt. eigenvalues --    2.25458   2.27012   2.28171   2.28706   2.30059
  Beta virt. eigenvalues --    2.30171   2.34088   2.35241   2.36306   2.38980
  Beta virt. eigenvalues --    2.40675   2.41391   2.44125   2.45945   2.47133
  Beta virt. eigenvalues --    2.47818   2.49211   2.51594   2.52702   2.53540
  Beta virt. eigenvalues --    2.56915   2.58505   2.59753   2.60669   2.61440
  Beta virt. eigenvalues --    2.62987   2.63199   2.64259   2.64681   2.64870
  Beta virt. eigenvalues --    2.65520   2.66176   2.66715   2.67755   2.67960
  Beta virt. eigenvalues --    2.69114   2.71493   2.72113   2.73742   2.74110
  Beta virt. eigenvalues --    2.74593   2.74965   2.76224   2.77582   2.78183
  Beta virt. eigenvalues --    2.79025   2.80598   2.80869   2.82477   2.83739
  Beta virt. eigenvalues --    2.84290   2.85224   2.85669   2.88259   2.89114
  Beta virt. eigenvalues --    2.90131   2.91952   2.92943   2.95427   2.96408
  Beta virt. eigenvalues --    2.97908   2.98581   3.00090   3.00986   3.02762
  Beta virt. eigenvalues --    3.03894   3.05242   3.06967   3.08410   3.09484
  Beta virt. eigenvalues --    3.09914   3.12107   3.13359   3.15092   3.16496
  Beta virt. eigenvalues --    3.16896   3.17822   3.18868   3.21065   3.24290
  Beta virt. eigenvalues --    3.26143   3.27595   3.30668   3.31478   3.32794
  Beta virt. eigenvalues --    3.33736   3.35940   3.36430   3.38787   3.40497
  Beta virt. eigenvalues --    3.42475   3.44847   3.48201   3.50321   3.60303
  Beta virt. eigenvalues --    3.61564   3.71356   3.74007   3.75572   3.76482
  Beta virt. eigenvalues --    3.83566   3.85311   3.94646   3.94829   3.95110
  Beta virt. eigenvalues --    3.95469   3.98122   3.98662   3.99538   4.00057
  Beta virt. eigenvalues --    4.00856   4.02037   4.03165   4.04068   4.05739
  Beta virt. eigenvalues --    4.07654   4.07953   4.09091   4.12203   4.16136
  Beta virt. eigenvalues --    4.20330   4.24738   4.25600   4.25963   4.27134
  Beta virt. eigenvalues --    4.33042   4.40014   4.42225   4.46461   4.47538
  Beta virt. eigenvalues --    4.50631   4.54600   4.88245   4.89513   4.98665
  Beta virt. eigenvalues --    4.99485   5.18106   5.19858   5.24945   5.29112
  Beta virt. eigenvalues --    5.47079   5.48715   5.60298   5.62584   5.85679
  Beta virt. eigenvalues --    5.86592   6.11537   6.14041   7.64412   7.67286
  Beta virt. eigenvalues --    7.68753   7.75847   7.90560  10.07961  10.16956
  Beta virt. eigenvalues --   10.23198  10.32750  24.21086  24.21463  24.24029
  Beta virt. eigenvalues --   24.26296  24.27092  24.29095  24.41972  24.42349
  Beta virt. eigenvalues --   24.42597  24.43243  26.30934  26.52062  26.82943
  Beta virt. eigenvalues --   33.02325  36.10140  36.12594  43.75239  43.79968
  Beta virt. eigenvalues --   43.86927  50.48663  50.50563  50.61493  50.62844
  Beta virt. eigenvalues --  185.53620 217.12775 982.31942
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   17.731651  -3.173955  -0.374313   0.009080   0.043992  -0.065195
     2  C   -3.173955   8.069471  -0.017121  -0.024403  -0.078708   0.080480
     3  C   -0.374313  -0.017121   5.923332   0.399413   0.413291   0.386225
     4  H    0.009080  -0.024403   0.399413   0.563226  -0.014491  -0.048244
     5  H    0.043992  -0.078708   0.413291  -0.014491   0.534434  -0.037047
     6  H   -0.065195   0.080480   0.386225  -0.048244  -0.037047   0.534888
     7  C    0.905826  -0.544938  -0.339959   0.002827  -0.007708  -0.013452
     8  H   -0.171283   0.020233   0.029673  -0.003871   0.001851  -0.003378
     9  H    0.004690   0.062068  -0.006436  -0.002350   0.004471   0.005256
    10  H    0.027701  -0.069953  -0.002181   0.001043  -0.003355   0.004883
    11  C   -7.084175   0.667295   0.435500   0.003781  -0.004911  -0.020793
    12  O    0.192376  -0.010408  -0.014303   0.000468  -0.000058   0.000935
    13  N   -1.708655  -0.064189   0.109335  -0.009183  -0.010492   0.009315
    14  H   -0.059418   0.010042   0.012731  -0.000427  -0.000633   0.001491
    15  H   -0.079723   0.078015  -0.014761   0.000569   0.001314  -0.000054
    16  Cu   1.139306  -0.012643  -0.072736   0.001249  -0.000667  -0.006176
    17  H    0.000636  -0.000273  -0.000002  -0.000004   0.000001  -0.000003
    18  H   -0.000181  -0.000111   0.000010  -0.000006   0.000000   0.000002
    19  H    0.001924  -0.000025   0.000008   0.000002   0.000001  -0.000003
    20  C    0.004256  -0.000641   0.000008  -0.000001  -0.000004   0.000015
    21  C    0.003639  -0.003995  -0.000065   0.000038  -0.000002  -0.000074
    22  H   -0.000996  -0.000003  -0.000006  -0.000002   0.000000  -0.000001
    23  C   -0.005130   0.000553  -0.000050  -0.000009  -0.000001   0.000011
    24  H   -0.001477   0.000369   0.000024   0.000001   0.000000   0.000003
    25  O   -0.004172   0.000852   0.000001  -0.000003   0.000003   0.000002
    26  C    0.034164  -0.016682   0.004109  -0.000506   0.000319  -0.000257
    27  H   -0.000523   0.000004  -0.000003   0.000000   0.000000   0.000001
    28  N   -0.159795   0.014182  -0.000945  -0.000167  -0.000051   0.000261
    29  C    0.090637  -0.000049  -0.007325   0.000465  -0.000569   0.000341
    30  O    0.052885  -0.003767  -0.000397   0.000002   0.000029   0.000089
    31  H    0.001937  -0.001105  -0.000336   0.000005  -0.000019  -0.000012
    32  H    0.000606  -0.000053   0.000000   0.000000   0.000000   0.000000
    33  Cl  -0.462752  -0.019394   0.012903  -0.002675   0.000137   0.001099
    34  H   -0.136204   0.586219  -0.065232  -0.012689  -0.011496   0.010113
    35  H    0.347133  -0.003083  -0.088902  -0.018191   0.002812   0.002349
    36  O    0.037855  -0.035458   0.045417   0.003069   0.001629  -0.014655
    37  H   -0.146982   0.020199  -0.006097   0.000451  -0.000405  -0.001207
    38  H    0.003103   0.000160   0.000055  -0.000002   0.000020  -0.000057
    39  H    0.001481   0.001555  -0.000168   0.000181   0.000003  -0.000048
    40  H   -0.063889   0.004726   0.000654  -0.000005   0.000030  -0.000038
               7          8          9         10         11         12
     1  C    0.905826  -0.171283   0.004690   0.027701  -7.084175   0.192376
     2  C   -0.544938   0.020233   0.062068  -0.069953   0.667295  -0.010408
     3  C   -0.339959   0.029673  -0.006436  -0.002181   0.435500  -0.014303
     4  H    0.002827  -0.003871  -0.002350   0.001043   0.003781   0.000468
     5  H   -0.007708   0.001851   0.004471  -0.003355  -0.004911  -0.000058
     6  H   -0.013452  -0.003378   0.005256   0.004883  -0.020793   0.000935
     7  C    6.127375   0.343200   0.377585   0.420355  -0.598010   0.007631
     8  H    0.343200   0.607606  -0.049449  -0.028090   0.097069  -0.003590
     9  H    0.377585  -0.049449   0.514274  -0.020158  -0.057837   0.003119
    10  H    0.420355  -0.028090  -0.020158   0.510954  -0.025716  -0.000371
    11  C   -0.598010   0.097069  -0.057837  -0.025716  11.570357   0.108288
    12  O    0.007631  -0.003590   0.003119  -0.000371   0.108288   8.024681
    13  N   -0.077929   0.034915  -0.025869   0.003584   1.150625  -0.031302
    14  H    0.003857   0.005492  -0.001447   0.000511   0.014290   0.004361
    15  H   -0.012161  -0.004927   0.001880  -0.002044   0.052015  -0.010813
    16  Cu   0.126823   0.016585   0.002609  -0.000562  -1.518527   0.163681
    17  H   -0.000160  -0.000022   0.000055  -0.000023   0.002096  -0.000265
    18  H   -0.000052  -0.000028   0.000006  -0.000001   0.000944   0.000268
    19  H   -0.000005  -0.000002   0.000010  -0.000002  -0.001320   0.000290
    20  C    0.000274   0.000067  -0.000084   0.000024  -0.010843  -0.000030
    21  C   -0.000675   0.000275   0.000157  -0.000076  -0.000876   0.010219
    22  H   -0.000063   0.000049   0.000002  -0.000007   0.001631  -0.000411
    23  C   -0.000032   0.000016  -0.000062   0.000006   0.003678   0.002030
    24  H   -0.000101  -0.000021  -0.000007   0.000013   0.001692   0.000233
    25  O   -0.000322  -0.000576   0.000047  -0.000005   0.005130  -0.000054
    26  C   -0.028158   0.004267   0.004557  -0.003105   0.241594   0.016842
    27  H    0.000010   0.000014  -0.000005   0.000001   0.000186  -0.000038
    28  N   -0.001337   0.000048  -0.000780   0.000201   0.065319  -0.017331
    29  C    0.035599  -0.015047  -0.004441   0.003781  -0.362976   0.021591
    30  O    0.002357   0.000255   0.000774   0.000163  -0.042285  -0.009828
    31  H    0.001653  -0.000967  -0.000164   0.000141  -0.006081   0.000598
    32  H    0.000006  -0.000016   0.000005  -0.000001  -0.000582   0.000087
    33  Cl  -0.013735   0.002859   0.000508  -0.000885   0.588460  -0.043500
    34  H   -0.071445  -0.009913   0.009981  -0.003375  -0.036292  -0.000734
    35  H    0.004277  -0.000301   0.002681  -0.005176  -0.010494  -0.006943
    36  O   -0.024857   0.001675   0.004646   0.000252   0.250484  -0.107319
    37  H   -0.001583   0.001374  -0.004126   0.000045   0.139581  -0.007868
    38  H   -0.000487  -0.001071   0.000607  -0.000055   0.004082   0.004792
    39  H    0.001113   0.000129  -0.000077   0.000058  -0.004545   0.001156
    40  H   -0.003102   0.000048   0.000179  -0.000092   0.078762  -0.010773
              13         14         15         16         17         18
     1  C   -1.708655  -0.059418  -0.079723   1.139306   0.000636  -0.000181
     2  C   -0.064189   0.010042   0.078015  -0.012643  -0.000273  -0.000111
     3  C    0.109335   0.012731  -0.014761  -0.072736  -0.000002   0.000010
     4  H   -0.009183  -0.000427   0.000569   0.001249  -0.000004  -0.000006
     5  H   -0.010492  -0.000633   0.001314  -0.000667   0.000001   0.000000
     6  H    0.009315   0.001491  -0.000054  -0.006176  -0.000003   0.000002
     7  C   -0.077929   0.003857  -0.012161   0.126823  -0.000160  -0.000052
     8  H    0.034915   0.005492  -0.004927   0.016585  -0.000022  -0.000028
     9  H   -0.025869  -0.001447   0.001880   0.002609   0.000055   0.000006
    10  H    0.003584   0.000511  -0.002044  -0.000562  -0.000023  -0.000001
    11  C    1.150625   0.014290   0.052015  -1.518527   0.002096   0.000944
    12  O   -0.031302   0.004361  -0.010813   0.163681  -0.000265   0.000268
    13  N    7.278397   0.354249   0.340640  -0.553749  -0.001559   0.001888
    14  H    0.354249   0.368992  -0.028814  -0.006256  -0.000125  -0.000080
    15  H    0.340640  -0.028814   0.383088  -0.024838  -0.000106   0.000122
    16  Cu  -0.553749  -0.006256  -0.024838  30.549444   0.016448   0.023560
    17  H   -0.001559  -0.000125  -0.000106   0.016448   0.510648  -0.010594
    18  H    0.001888  -0.000080   0.000122   0.023560  -0.010594   0.582073
    19  H   -0.000268   0.000156  -0.000073   0.014112   0.010804  -0.041692
    20  C    0.001480   0.000968  -0.000657   0.044041  -0.085746   0.372332
    21  C    0.026689  -0.000703   0.000641  -0.205403   0.651707   0.032931
    22  H   -0.000426  -0.000124   0.000060   0.000358   0.015365  -0.007218
    23  C    0.004250  -0.000025   0.001071  -0.070372  -0.187897   0.031328
    24  H    0.000681   0.000154   0.000104  -0.012627  -0.011127  -0.003605
    25  O   -0.001664  -0.000544   0.001570  -0.017898  -0.006509  -0.000057
    26  C   -0.223170  -0.005785  -0.002340   0.659894   0.091008  -0.115163
    27  H    0.000070   0.000020   0.000005  -0.008304  -0.012536  -0.034026
    28  N    0.074598  -0.001342   0.004471  -0.215513  -0.035962  -0.001680
    29  C    0.244671  -0.001754  -0.011557  -0.932935  -0.197693   0.040021
    30  O   -0.071306  -0.001760  -0.003486   0.356037   0.003680  -0.001865
    31  H    0.002591  -0.000367  -0.001494  -0.001903  -0.000622   0.000864
    32  H    0.000101  -0.000001  -0.000003   0.001928  -0.012857   0.006386
    33  Cl   0.026927   0.045523   0.005574  -0.366476   0.003893  -0.003205
    34  H   -0.052493  -0.008549   0.001692   0.036933   0.000045  -0.000007
    35  H   -0.022048  -0.009238   0.008780   0.006014   0.000199   0.000233
    36  O   -0.011312  -0.000200  -0.003679   0.000759  -0.000045   0.000012
    37  H    0.009309  -0.000095   0.000783  -0.012621   0.000051  -0.000012
    38  H   -0.001993   0.001374   0.000077   0.032082   0.014166   0.005322
    39  H   -0.018430   0.000178  -0.000360  -0.069700  -0.002324  -0.020315
    40  H    0.006822  -0.002661   0.002857  -0.082212   0.003790  -0.002685
              19         20         21         22         23         24
     1  C    0.001924   0.004256   0.003639  -0.000996  -0.005130  -0.001477
     2  C   -0.000025  -0.000641  -0.003995  -0.000003   0.000553   0.000369
     3  C    0.000008   0.000008  -0.000065  -0.000006  -0.000050   0.000024
     4  H    0.000002  -0.000001   0.000038  -0.000002  -0.000009   0.000001
     5  H    0.000001  -0.000004  -0.000002   0.000000  -0.000001   0.000000
     6  H   -0.000003   0.000015  -0.000074  -0.000001   0.000011   0.000003
     7  C   -0.000005   0.000274  -0.000675  -0.000063  -0.000032  -0.000101
     8  H   -0.000002   0.000067   0.000275   0.000049   0.000016  -0.000021
     9  H    0.000010  -0.000084   0.000157   0.000002  -0.000062  -0.000007
    10  H   -0.000002   0.000024  -0.000076  -0.000007   0.000006   0.000013
    11  C   -0.001320  -0.010843  -0.000876   0.001631   0.003678   0.001692
    12  O    0.000290  -0.000030   0.010219  -0.000411   0.002030   0.000233
    13  N   -0.000268   0.001480   0.026689  -0.000426   0.004250   0.000681
    14  H    0.000156   0.000968  -0.000703  -0.000124  -0.000025   0.000154
    15  H   -0.000073  -0.000657   0.000641   0.000060   0.001071   0.000104
    16  Cu   0.014112   0.044041  -0.205403   0.000358  -0.070372  -0.012627
    17  H    0.010804  -0.085746   0.651707   0.015365  -0.187897  -0.011127
    18  H   -0.041692   0.372332   0.032931  -0.007218   0.031328  -0.003605
    19  H    0.516165   0.374613   0.091353   0.007706  -0.051580  -0.002129
    20  C    0.374613   6.103245  -1.105470  -0.041893  -0.094440   0.034810
    21  C    0.091353  -1.105470  10.587663   0.194818  -0.538385  -0.155863
    22  H    0.007706  -0.041893   0.194818   0.528107   0.308520  -0.048362
    23  C   -0.051580  -0.094440  -0.538385   0.308520   6.271282   0.452007
    24  H   -0.002129   0.034810  -0.155863  -0.048362   0.452007   0.548787
    25  O   -0.000178   0.019002  -0.088854  -0.000254  -0.000232   0.001748
    26  C   -0.007526   0.923353  -4.345304  -0.057766  -0.755310   0.073812
    27  H   -0.032197   0.438401  -0.108819   0.004683   0.019660   0.003376
    28  N   -0.014242  -0.109730   0.066546  -0.010088   0.172044   0.008518
    29  C   -0.053784  -0.134289   0.437365  -0.037206   0.776661  -0.019526
    30  O    0.000355   0.009494  -0.021585   0.002140  -0.030259  -0.000598
    31  H   -0.000869  -0.007894   0.008967   0.000457   0.014859  -0.007899
    32  H    0.001604   0.008569  -0.082422  -0.028990   0.403999  -0.022200
    33  Cl   0.000143  -0.008470  -0.009563   0.000636  -0.004059  -0.000315
    34  H   -0.000011  -0.000081  -0.000253   0.000015  -0.000035  -0.000020
    35  H   -0.000078  -0.000253   0.000744   0.000067   0.000440  -0.000083
    36  O   -0.000003   0.000094  -0.000633  -0.000049   0.000005   0.000027
    37  H    0.000005  -0.000338   0.000433   0.000063  -0.000134   0.000025
    38  H    0.007701  -0.022946   0.092937   0.003072  -0.082321  -0.003045
    39  H    0.002141   0.017294   0.027709   0.000561  -0.024225   0.003462
    40  H   -0.004414  -0.023937   0.048349   0.003469   0.003936   0.000550
              25         26         27         28         29         30
     1  C   -0.004172   0.034164  -0.000523  -0.159795   0.090637   0.052885
     2  C    0.000852  -0.016682   0.000004   0.014182  -0.000049  -0.003767
     3  C    0.000001   0.004109  -0.000003  -0.000945  -0.007325  -0.000397
     4  H   -0.000003  -0.000506   0.000000  -0.000167   0.000465   0.000002
     5  H    0.000003   0.000319   0.000000  -0.000051  -0.000569   0.000029
     6  H    0.000002  -0.000257   0.000001   0.000261   0.000341   0.000089
     7  C   -0.000322  -0.028158   0.000010  -0.001337   0.035599   0.002357
     8  H   -0.000576   0.004267   0.000014   0.000048  -0.015047   0.000255
     9  H    0.000047   0.004557  -0.000005  -0.000780  -0.004441   0.000774
    10  H   -0.000005  -0.003105   0.000001   0.000201   0.003781   0.000163
    11  C    0.005130   0.241594   0.000186   0.065319  -0.362976  -0.042285
    12  O   -0.000054   0.016842  -0.000038  -0.017331   0.021591  -0.009828
    13  N   -0.001664  -0.223170   0.000070   0.074598   0.244671  -0.071306
    14  H   -0.000544  -0.005785   0.000020  -0.001342  -0.001754  -0.001760
    15  H    0.001570  -0.002340   0.000005   0.004471  -0.011557  -0.003486
    16  Cu  -0.017898   0.659894  -0.008304  -0.215513  -0.932935   0.356037
    17  H   -0.006509   0.091008  -0.012536  -0.035962  -0.197693   0.003680
    18  H   -0.000057  -0.115163  -0.034026  -0.001680   0.040021  -0.001865
    19  H   -0.000178  -0.007526  -0.032197  -0.014242  -0.053784   0.000355
    20  C    0.019002   0.923353   0.438401  -0.109730  -0.134289   0.009494
    21  C   -0.088854  -4.345304  -0.108819   0.066546   0.437365  -0.021585
    22  H   -0.000254  -0.057766   0.004683  -0.010088  -0.037206   0.002140
    23  C   -0.000232  -0.755310   0.019660   0.172044   0.776661  -0.030259
    24  H    0.001748   0.073812   0.003376   0.008518  -0.019526  -0.000598
    25  O    7.761801   0.147498   0.000951  -0.013500   0.223902  -0.075373
    26  C    0.147498  17.634381  -0.003869  -1.614928  -6.557212   0.171936
    27  H    0.000951  -0.003869   0.537875   0.016023   0.013148   0.000011
    28  N   -0.013500  -1.614928   0.016023   7.181545   0.978596  -0.081966
    29  C    0.223902  -6.557212   0.013148   0.978596  11.161920   0.091022
    30  O   -0.075373   0.171936   0.000011  -0.081966   0.091022   7.883123
    31  H    0.234941  -0.163146  -0.000148   0.006879   0.156474  -0.015108
    32  H   -0.002638   0.035330  -0.003274  -0.008574  -0.000953  -0.000536
    33  Cl  -0.000596   0.272666  -0.000286  -0.079091  -0.319461   0.004064
    34  H    0.000110   0.005520  -0.000002   0.000499  -0.005918   0.000436
    35  H   -0.000004   0.012547   0.000025   0.000893  -0.006014  -0.001546
    36  O   -0.000023  -0.010911  -0.000003  -0.001150   0.013587   0.000326
    37  H    0.000063   0.002987  -0.000003   0.000216  -0.005225   0.000208
    38  H   -0.009312   0.453789  -0.007411  -0.049181  -0.158110  -0.004617
    39  H    0.000823   0.094891   0.002599   0.360883  -0.117660   0.004365
    40  H    0.000461  -0.013707  -0.000985   0.361312  -0.039538   0.002816
              31         32         33         34         35         36
     1  C    0.001937   0.000606  -0.462752  -0.136204   0.347133   0.037855
     2  C   -0.001105  -0.000053  -0.019394   0.586219  -0.003083  -0.035458
     3  C   -0.000336   0.000000   0.012903  -0.065232  -0.088902   0.045417
     4  H    0.000005   0.000000  -0.002675  -0.012689  -0.018191   0.003069
     5  H   -0.000019   0.000000   0.000137  -0.011496   0.002812   0.001629
     6  H   -0.000012   0.000000   0.001099   0.010113   0.002349  -0.014655
     7  C    0.001653   0.000006  -0.013735  -0.071445   0.004277  -0.024857
     8  H   -0.000967  -0.000016   0.002859  -0.009913  -0.000301   0.001675
     9  H   -0.000164   0.000005   0.000508   0.009981   0.002681   0.004646
    10  H    0.000141  -0.000001  -0.000885  -0.003375  -0.005176   0.000252
    11  C   -0.006081  -0.000582   0.588460  -0.036292  -0.010494   0.250484
    12  O    0.000598   0.000087  -0.043500  -0.000734  -0.006943  -0.107319
    13  N    0.002591   0.000101   0.026927  -0.052493  -0.022048  -0.011312
    14  H   -0.000367  -0.000001   0.045523  -0.008549  -0.009238  -0.000200
    15  H   -0.001494  -0.000003   0.005574   0.001692   0.008780  -0.003679
    16  Cu  -0.001903   0.001928  -0.366476   0.036933   0.006014   0.000759
    17  H   -0.000622  -0.012857   0.003893   0.000045   0.000199  -0.000045
    18  H    0.000864   0.006386  -0.003205  -0.000007   0.000233   0.000012
    19  H   -0.000869   0.001604   0.000143  -0.000011  -0.000078  -0.000003
    20  C   -0.007894   0.008569  -0.008470  -0.000081  -0.000253   0.000094
    21  C    0.008967  -0.082422  -0.009563  -0.000253   0.000744  -0.000633
    22  H    0.000457  -0.028990   0.000636   0.000015   0.000067  -0.000049
    23  C    0.014859   0.403999  -0.004059  -0.000035   0.000440   0.000005
    24  H   -0.007899  -0.022200  -0.000315  -0.000020  -0.000083   0.000027
    25  O    0.234941  -0.002638  -0.000596   0.000110  -0.000004  -0.000023
    26  C   -0.163146   0.035330   0.272666   0.005520   0.012547  -0.010911
    27  H   -0.000148  -0.003274  -0.000286  -0.000002   0.000025  -0.000003
    28  N    0.006879  -0.008574  -0.079091   0.000499   0.000893  -0.001150
    29  C    0.156474  -0.000953  -0.319461  -0.005918  -0.006014   0.013587
    30  O   -0.015108  -0.000536   0.004064   0.000436  -0.001546   0.000326
    31  H    0.400156   0.000591  -0.001709   0.000004   0.000063   0.000077
    32  H    0.000591   0.531971  -0.000169  -0.000001   0.000000   0.000001
    33  Cl  -0.001709  -0.000169  17.971841  -0.002561   0.041222  -0.006645
    34  H    0.000004  -0.000001  -0.002561   0.543408   0.006474   0.000491
    35  H    0.000063   0.000000   0.041222   0.006474   0.491498  -0.022813
    36  O    0.000077   0.000001  -0.006645   0.000491  -0.022813   7.803295
    37  H   -0.000028  -0.000013   0.004000  -0.001002   0.003888   0.240229
    38  H    0.003285   0.001375   0.006561   0.000036  -0.000270  -0.000129
    39  H   -0.001795  -0.001602   0.037524   0.000194  -0.004224   0.000202
    40  H   -0.000526  -0.001348   0.057975   0.000443  -0.000012  -0.000714
              37         38         39         40
     1  C   -0.146982   0.003103   0.001481  -0.063889
     2  C    0.020199   0.000160   0.001555   0.004726
     3  C   -0.006097   0.000055  -0.000168   0.000654
     4  H    0.000451  -0.000002   0.000181  -0.000005
     5  H   -0.000405   0.000020   0.000003   0.000030
     6  H   -0.001207  -0.000057  -0.000048  -0.000038
     7  C   -0.001583  -0.000487   0.001113  -0.003102
     8  H    0.001374  -0.001071   0.000129   0.000048
     9  H   -0.004126   0.000607  -0.000077   0.000179
    10  H    0.000045  -0.000055   0.000058  -0.000092
    11  C    0.139581   0.004082  -0.004545   0.078762
    12  O   -0.007868   0.004792   0.001156  -0.010773
    13  N    0.009309  -0.001993  -0.018430   0.006822
    14  H   -0.000095   0.001374   0.000178  -0.002661
    15  H    0.000783   0.000077  -0.000360   0.002857
    16  Cu  -0.012621   0.032082  -0.069700  -0.082212
    17  H    0.000051   0.014166  -0.002324   0.003790
    18  H   -0.000012   0.005322  -0.020315  -0.002685
    19  H    0.000005   0.007701   0.002141  -0.004414
    20  C   -0.000338  -0.022946   0.017294  -0.023937
    21  C    0.000433   0.092937   0.027709   0.048349
    22  H    0.000063   0.003072   0.000561   0.003469
    23  C   -0.000134  -0.082321  -0.024225   0.003936
    24  H    0.000025  -0.003045   0.003462   0.000550
    25  O    0.000063  -0.009312   0.000823   0.000461
    26  C    0.002987   0.453789   0.094891  -0.013707
    27  H   -0.000003  -0.007411   0.002599  -0.000985
    28  N    0.000216  -0.049181   0.360883   0.361312
    29  C   -0.005225  -0.158110  -0.117660  -0.039538
    30  O    0.000208  -0.004617   0.004365   0.002816
    31  H   -0.000028   0.003285  -0.001795  -0.000526
    32  H   -0.000013   0.001375  -0.001602  -0.001348
    33  Cl   0.004000   0.006561   0.037524   0.057975
    34  H   -0.001002   0.000036   0.000194   0.000443
    35  H    0.003888  -0.000270  -0.004224  -0.000012
    36  O    0.240229  -0.000129   0.000202  -0.000714
    37  H    0.396407  -0.000097   0.000199   0.001494
    38  H   -0.000097   0.401842  -0.001770  -0.006839
    39  H    0.000199  -0.001770   0.408289  -0.017102
    40  H    0.001494  -0.006839  -0.017102   0.363963
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.279268   0.054745   0.019263  -0.001300   0.000635   0.000065
     2  C    0.054745  -0.008956  -0.007115  -0.001119   0.000450   0.000420
     3  C    0.019263  -0.007115  -0.001891   0.001057  -0.000671  -0.000210
     4  H   -0.001300  -0.001119   0.001057   0.000240  -0.000221  -0.000008
     5  H    0.000635   0.000450  -0.000671  -0.000221   0.000359   0.000055
     6  H    0.000065   0.000420  -0.000210  -0.000008   0.000055  -0.000058
     7  C   -0.026260   0.008399   0.003037  -0.000340   0.000182   0.000085
     8  H    0.003792  -0.002053  -0.000055   0.000107  -0.000077  -0.000014
     9  H    0.000647  -0.000838   0.000247   0.000038  -0.000047   0.000031
    10  H   -0.000363   0.000153   0.000119   0.000030  -0.000057  -0.000020
    11  C    0.234362  -0.041737  -0.014416   0.001814  -0.000522  -0.000440
    12  O   -0.014979   0.001402   0.000518   0.000030   0.000007   0.000003
    13  N    0.053293  -0.007764  -0.001799   0.000422  -0.000207  -0.000120
    14  H    0.006272  -0.001150  -0.000366   0.000098  -0.000025  -0.000007
    15  H   -0.003056  -0.000458   0.000502   0.000030  -0.000040   0.000018
    16  Cu  -0.039883   0.005682   0.002288  -0.000501   0.000081   0.000092
    17  H   -0.000001  -0.000010   0.000001   0.000000   0.000000   0.000000
    18  H   -0.000228   0.000022   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000047   0.000003   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000003   0.000012  -0.000001   0.000000   0.000000   0.000000
    21  C    0.001942  -0.000060  -0.000015  -0.000001   0.000001   0.000000
    22  H    0.000066  -0.000007   0.000000   0.000000   0.000000   0.000000
    23  C   -0.000654   0.000055   0.000004   0.000000   0.000000   0.000000
    24  H    0.000108  -0.000013  -0.000001   0.000000   0.000000   0.000000
    25  O   -0.000735   0.000030   0.000007   0.000001   0.000000   0.000000
    26  C   -0.015352   0.000715   0.000210   0.000008  -0.000002   0.000007
    27  H    0.000008  -0.000002   0.000000   0.000000   0.000000   0.000000
    28  N    0.020521  -0.001200  -0.000129  -0.000008   0.000000  -0.000002
    29  C    0.008484   0.000894  -0.000348  -0.000075   0.000023  -0.000012
    30  O   -0.011075   0.000611   0.000212   0.000023  -0.000007   0.000003
    31  H   -0.000030   0.000037   0.000001   0.000000   0.000000   0.000000
    32  H   -0.000029   0.000004   0.000000   0.000000   0.000000   0.000000
    33  Cl  -0.012155  -0.002865   0.000863   0.000429  -0.000056  -0.000001
    34  H   -0.000587   0.000828   0.000172  -0.000128   0.000085   0.000020
    35  H   -0.005351   0.003912  -0.000396  -0.000703   0.000272   0.000088
    36  O   -0.005360   0.000712   0.000088  -0.000032   0.000015   0.000014
    37  H    0.006054  -0.001199  -0.000248   0.000073  -0.000036  -0.000013
    38  H   -0.000694  -0.000011   0.000019   0.000003  -0.000001   0.000000
    39  H    0.001770  -0.000256  -0.000001   0.000002  -0.000001   0.000001
    40  H    0.003245  -0.000361  -0.000038   0.000007  -0.000002   0.000001
               7          8          9         10         11         12
     1  C   -0.026260   0.003792   0.000647  -0.000363   0.234362  -0.014979
     2  C    0.008399  -0.002053  -0.000838   0.000153  -0.041737   0.001402
     3  C    0.003037  -0.000055   0.000247   0.000119  -0.014416   0.000518
     4  H   -0.000340   0.000107   0.000038   0.000030   0.001814   0.000030
     5  H    0.000182  -0.000077  -0.000047  -0.000057  -0.000522   0.000007
     6  H    0.000085  -0.000014   0.000031  -0.000020  -0.000440   0.000003
     7  C   -0.005307   0.000478   0.000227  -0.000328   0.020844  -0.000846
     8  H    0.000478   0.000003   0.000072   0.000079  -0.002396   0.000172
     9  H    0.000227   0.000072  -0.000166   0.000082  -0.000299   0.000073
    10  H   -0.000328   0.000079   0.000082   0.000024   0.000094   0.000007
    11  C    0.020844  -0.002396  -0.000299   0.000094  -0.214253   0.016682
    12  O   -0.000846   0.000172   0.000073   0.000007   0.016682   0.002072
    13  N    0.004275  -0.000681   0.000342   0.000009  -0.053329  -0.001902
    14  H    0.000504  -0.000045   0.000022  -0.000006  -0.004896   0.000260
    15  H    0.000010   0.000340  -0.000110   0.000126   0.001180   0.000379
    16  Cu  -0.004598   0.000289  -0.000109   0.000090   0.041264  -0.003708
    17  H    0.000001   0.000002   0.000000   0.000000   0.000002   0.000028
    18  H   -0.000003   0.000001   0.000001   0.000000   0.000221  -0.000047
    19  H   -0.000001   0.000001   0.000000   0.000000   0.000058  -0.000025
    20  C    0.000001  -0.000001   0.000001   0.000000  -0.000047  -0.000017
    21  C    0.000033  -0.000059   0.000004  -0.000003  -0.001812   0.000012
    22  H    0.000003  -0.000002  -0.000001   0.000000  -0.000080   0.000017
    23  C   -0.000018   0.000018  -0.000001   0.000001   0.000675  -0.000063
    24  H    0.000009  -0.000001  -0.000001   0.000000  -0.000152  -0.000011
    25  O   -0.000022   0.000038  -0.000001   0.000005   0.000607   0.000032
    26  C   -0.000338   0.000410  -0.000042  -0.000004   0.014860  -0.000803
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000013   0.000012
    28  N    0.000392  -0.000198  -0.000029   0.000000  -0.020234  -0.000196
    29  C    0.000320  -0.000540   0.000037  -0.000045  -0.007237  -0.001112
    30  O   -0.000354   0.000301  -0.000018   0.000041   0.008573   0.001474
    31  H   -0.000027  -0.000017   0.000006   0.000000   0.000115   0.000014
    32  H   -0.000001   0.000000   0.000000   0.000000   0.000040  -0.000008
    33  Cl  -0.000057   0.000280   0.000025   0.000035   0.015342   0.003718
    34  H   -0.000327  -0.000040  -0.000096  -0.000032   0.001484  -0.000054
    35  H   -0.000170  -0.000214  -0.000190  -0.000034   0.002215  -0.000891
    36  O   -0.000446   0.000023   0.000062   0.000011   0.005469  -0.000500
    37  H    0.000456  -0.000040  -0.000025   0.000016  -0.005588   0.000487
    38  H   -0.000026   0.000031   0.000006  -0.000001   0.000802   0.000010
    39  H    0.000029  -0.000006  -0.000004   0.000001  -0.001400   0.000250
    40  H    0.000108  -0.000017  -0.000010   0.000002  -0.003649   0.000351
              13         14         15         16         17         18
     1  C    0.053293   0.006272  -0.003056  -0.039883  -0.000001  -0.000228
     2  C   -0.007764  -0.001150  -0.000458   0.005682  -0.000010   0.000022
     3  C   -0.001799  -0.000366   0.000502   0.002288   0.000001   0.000000
     4  H    0.000422   0.000098   0.000030  -0.000501   0.000000   0.000000
     5  H   -0.000207  -0.000025  -0.000040   0.000081   0.000000   0.000000
     6  H   -0.000120  -0.000007   0.000018   0.000092   0.000000   0.000000
     7  C    0.004275   0.000504   0.000010  -0.004598   0.000001  -0.000003
     8  H   -0.000681  -0.000045   0.000340   0.000289   0.000002   0.000001
     9  H    0.000342   0.000022  -0.000110  -0.000109   0.000000   0.000001
    10  H    0.000009  -0.000006   0.000126   0.000090   0.000000   0.000000
    11  C   -0.053329  -0.004896   0.001180   0.041264   0.000002   0.000221
    12  O   -0.001902   0.000260   0.000379  -0.003708   0.000028  -0.000047
    13  N    0.090992  -0.004060   0.001771   0.007630  -0.000047  -0.000015
    14  H   -0.004060  -0.003560   0.000545   0.001586   0.000008   0.000001
    15  H    0.001771   0.000545  -0.002207  -0.000274   0.000003   0.000000
    16  Cu   0.007630   0.001586  -0.000274   0.816053   0.000241  -0.001571
    17  H   -0.000047   0.000008   0.000003   0.000241   0.000049   0.000035
    18  H   -0.000015   0.000001   0.000000  -0.001571   0.000035  -0.000832
    19  H    0.000014   0.000000  -0.000005  -0.000403   0.000060  -0.000122
    20  C   -0.000124  -0.000021   0.000005  -0.001918  -0.000183  -0.000581
    21  C   -0.000328  -0.000123   0.000049  -0.000962  -0.001988   0.000578
    22  H   -0.000008   0.000000   0.000004   0.000117  -0.000073   0.000074
    23  C    0.000187   0.000028  -0.000034   0.001149   0.000661   0.000079
    24  H   -0.000005  -0.000004  -0.000014   0.000267   0.000007   0.000047
    25  O    0.000064   0.000050  -0.000002   0.000872   0.000188  -0.000027
    26  C    0.005083   0.000869  -0.001057   0.001582   0.003868  -0.000944
    27  H   -0.000006   0.000002   0.000002   0.000464   0.000085   0.000337
    28  N    0.000089  -0.000909   0.000023  -0.004098  -0.000960   0.001955
    29  C    0.000567  -0.000915   0.000359  -0.001530  -0.002648   0.000501
    30  O   -0.004053   0.000674   0.000255  -0.020468   0.000241  -0.000033
    31  H   -0.000045  -0.000006   0.000072  -0.000564  -0.000042   0.000002
    32  H    0.000008  -0.000001  -0.000002  -0.000307  -0.000073  -0.000228
    33  Cl  -0.014068   0.001680   0.000398  -0.047530   0.000312  -0.000090
    34  H    0.000032   0.000138  -0.000349  -0.001131  -0.000001   0.000001
    35  H    0.004234   0.000086  -0.000722   0.001931  -0.000016   0.000008
    36  O    0.000229   0.000021   0.000079  -0.000760   0.000000  -0.000002
    37  H   -0.000575  -0.000033   0.000024   0.000576   0.000000   0.000005
    38  H   -0.000158   0.000030  -0.000007  -0.000912   0.000232  -0.000169
    39  H   -0.000165  -0.000015  -0.000027   0.003939  -0.000006   0.000734
    40  H   -0.000619  -0.000049  -0.000021   0.003228  -0.000081   0.000385
              19         20         21         22         23         24
     1  C   -0.000047  -0.000003   0.001942   0.000066  -0.000654   0.000108
     2  C    0.000003   0.000012  -0.000060  -0.000007   0.000055  -0.000013
     3  C    0.000000  -0.000001  -0.000015   0.000000   0.000004  -0.000001
     4  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  C   -0.000001   0.000001   0.000033   0.000003  -0.000018   0.000009
     8  H    0.000001  -0.000001  -0.000059  -0.000002   0.000018  -0.000001
     9  H    0.000000   0.000001   0.000004  -0.000001  -0.000001  -0.000001
    10  H    0.000000   0.000000  -0.000003   0.000000   0.000001   0.000000
    11  C    0.000058  -0.000047  -0.001812  -0.000080   0.000675  -0.000152
    12  O   -0.000025  -0.000017   0.000012   0.000017  -0.000063  -0.000011
    13  N    0.000014  -0.000124  -0.000328  -0.000008   0.000187  -0.000005
    14  H    0.000000  -0.000021  -0.000123   0.000000   0.000028  -0.000004
    15  H   -0.000005   0.000005   0.000049   0.000004  -0.000034  -0.000014
    16  Cu  -0.000403  -0.001918  -0.000962   0.000117   0.001149   0.000267
    17  H    0.000060  -0.000183  -0.001988  -0.000073   0.000661   0.000007
    18  H   -0.000122  -0.000581   0.000578   0.000074   0.000079   0.000047
    19  H   -0.000101  -0.000527   0.001787   0.000075  -0.000469  -0.000059
    20  C   -0.000527  -0.002549   0.006183   0.000353   0.000357  -0.000107
    21  C    0.001787   0.006183  -0.008459  -0.001224   0.001101   0.001960
    22  H    0.000075   0.000353  -0.001224  -0.000160   0.000561   0.000092
    23  C   -0.000469   0.000357   0.001101   0.000561  -0.002521  -0.000498
    24  H   -0.000059  -0.000107   0.001960   0.000092  -0.000498  -0.000613
    25  O   -0.000024  -0.000048  -0.000706   0.000070  -0.000438  -0.000094
    26  C   -0.001048  -0.007442   0.018131   0.001015  -0.003675  -0.002846
    27  H   -0.000102  -0.000058  -0.001708  -0.000003   0.000497  -0.000078
    28  N    0.000312   0.002062  -0.006505  -0.000369   0.002495  -0.000101
    29  C    0.000493   0.005232  -0.002658  -0.000573   0.001076   0.002199
    30  O   -0.000087  -0.000173  -0.000786   0.000058  -0.000063  -0.000141
    31  H    0.000008   0.000071  -0.000319  -0.000024   0.000057   0.000144
    32  H   -0.000020  -0.000204   0.001118   0.000114  -0.000678   0.000241
    33  Cl  -0.000023  -0.000166  -0.001609   0.000000   0.000088  -0.000029
    34  H    0.000000   0.000002   0.000016   0.000000  -0.000003   0.000001
    35  H    0.000004   0.000021   0.000108  -0.000001  -0.000026   0.000005
    36  O   -0.000003   0.000001   0.000009   0.000002  -0.000003   0.000000
    37  H    0.000001   0.000003  -0.000047  -0.000003   0.000023  -0.000005
    38  H   -0.000102  -0.000823   0.000328   0.000125  -0.000120  -0.000131
    39  H    0.000060   0.000504  -0.000785  -0.000058   0.000147  -0.000087
    40  H    0.000154   0.000596  -0.001719  -0.000128   0.000365  -0.000053
              25         26         27         28         29         30
     1  C   -0.000735  -0.015352   0.000008   0.020521   0.008484  -0.011075
     2  C    0.000030   0.000715  -0.000002  -0.001200   0.000894   0.000611
     3  C    0.000007   0.000210   0.000000  -0.000129  -0.000348   0.000212
     4  H    0.000001   0.000008   0.000000  -0.000008  -0.000075   0.000023
     5  H    0.000000  -0.000002   0.000000   0.000000   0.000023  -0.000007
     6  H    0.000000   0.000007   0.000000  -0.000002  -0.000012   0.000003
     7  C   -0.000022  -0.000338   0.000000   0.000392   0.000320  -0.000354
     8  H    0.000038   0.000410   0.000000  -0.000198  -0.000540   0.000301
     9  H   -0.000001  -0.000042   0.000000  -0.000029   0.000037  -0.000018
    10  H    0.000005  -0.000004   0.000000   0.000000  -0.000045   0.000041
    11  C    0.000607   0.014860  -0.000013  -0.020234  -0.007237   0.008573
    12  O    0.000032  -0.000803   0.000012  -0.000196  -0.001112   0.001474
    13  N    0.000064   0.005083  -0.000006   0.000089   0.000567  -0.004053
    14  H    0.000050   0.000869   0.000002  -0.000909  -0.000915   0.000674
    15  H   -0.000002  -0.001057   0.000002   0.000023   0.000359   0.000255
    16  Cu   0.000872   0.001582   0.000464  -0.004098  -0.001530  -0.020468
    17  H    0.000188   0.003868   0.000085  -0.000960  -0.002648   0.000241
    18  H   -0.000027  -0.000944   0.000337   0.001955   0.000501  -0.000033
    19  H   -0.000024  -0.001048  -0.000102   0.000312   0.000493  -0.000087
    20  C   -0.000048  -0.007442  -0.000058   0.002062   0.005232  -0.000173
    21  C   -0.000706   0.018131  -0.001708  -0.006505  -0.002658  -0.000786
    22  H    0.000070   0.001015  -0.000003  -0.000369  -0.000573   0.000058
    23  C   -0.000438  -0.003675   0.000497   0.002495   0.001076  -0.000063
    24  H   -0.000094  -0.002846  -0.000078  -0.000101   0.002199  -0.000141
    25  O    0.002671  -0.000021   0.000032  -0.000124  -0.002943   0.000283
    26  C   -0.000021   0.001068   0.000691   0.006437  -0.030256  -0.006616
    27  H    0.000032   0.000691   0.000652  -0.000129  -0.000272   0.000072
    28  N   -0.000124   0.006437  -0.000129   0.102542   0.014982  -0.010334
    29  C   -0.002943  -0.030256  -0.000272   0.014982   0.040184  -0.002704
    30  O    0.000283  -0.006616   0.000072  -0.010334  -0.002704   0.066885
    31  H    0.000466   0.000626   0.000004  -0.000023  -0.000647   0.000321
    32  H   -0.000060  -0.000522  -0.000099   0.000325   0.000455  -0.000050
    33  Cl   0.000228   0.007391   0.000091  -0.025088  -0.015249   0.005656
    34  H   -0.000008  -0.000075   0.000000   0.000039   0.000194  -0.000150
    35  H   -0.000059  -0.000957  -0.000005   0.001193   0.001806  -0.001092
    36  O    0.000001  -0.000297   0.000001   0.000199   0.000096   0.000033
    37  H    0.000010   0.000212   0.000000  -0.000347  -0.000052   0.000109
    38  H    0.000040   0.001005   0.000111   0.000227  -0.001564   0.000154
    39  H    0.000115   0.003211  -0.000160  -0.006772  -0.001232   0.000403
    40  H    0.000096   0.005092  -0.000087  -0.005873  -0.001337   0.000385
              31         32         33         34         35         36
     1  C   -0.000030  -0.000029  -0.012155  -0.000587  -0.005351  -0.005360
     2  C    0.000037   0.000004  -0.002865   0.000828   0.003912   0.000712
     3  C    0.000001   0.000000   0.000863   0.000172  -0.000396   0.000088
     4  H    0.000000   0.000000   0.000429  -0.000128  -0.000703  -0.000032
     5  H    0.000000   0.000000  -0.000056   0.000085   0.000272   0.000015
     6  H    0.000000   0.000000  -0.000001   0.000020   0.000088   0.000014
     7  C   -0.000027  -0.000001  -0.000057  -0.000327  -0.000170  -0.000446
     8  H   -0.000017   0.000000   0.000280  -0.000040  -0.000214   0.000023
     9  H    0.000006   0.000000   0.000025  -0.000096  -0.000190   0.000062
    10  H    0.000000   0.000000   0.000035  -0.000032  -0.000034   0.000011
    11  C    0.000115   0.000040   0.015342   0.001484   0.002215   0.005469
    12  O    0.000014  -0.000008   0.003718  -0.000054  -0.000891  -0.000500
    13  N   -0.000045   0.000008  -0.014068   0.000032   0.004234   0.000229
    14  H   -0.000006  -0.000001   0.001680   0.000138   0.000086   0.000021
    15  H    0.000072  -0.000002   0.000398  -0.000349  -0.000722   0.000079
    16  Cu  -0.000564  -0.000307  -0.047530  -0.001131   0.001931  -0.000760
    17  H   -0.000042  -0.000073   0.000312  -0.000001  -0.000016   0.000000
    18  H    0.000002  -0.000228  -0.000090   0.000001   0.000008  -0.000002
    19  H    0.000008  -0.000020  -0.000023   0.000000   0.000004  -0.000003
    20  C    0.000071  -0.000204  -0.000166   0.000002   0.000021   0.000001
    21  C   -0.000319   0.001118  -0.001609   0.000016   0.000108   0.000009
    22  H   -0.000024   0.000114   0.000000   0.000000  -0.000001   0.000002
    23  C    0.000057  -0.000678   0.000088  -0.000003  -0.000026  -0.000003
    24  H    0.000144   0.000241  -0.000029   0.000001   0.000005   0.000000
    25  O    0.000466  -0.000060   0.000228  -0.000008  -0.000059   0.000001
    26  C    0.000626  -0.000522   0.007391  -0.000075  -0.000957  -0.000297
    27  H    0.000004  -0.000099   0.000091   0.000000  -0.000005   0.000001
    28  N   -0.000023   0.000325  -0.025088   0.000039   0.001193   0.000199
    29  C   -0.000647   0.000455  -0.015249   0.000194   0.001806   0.000096
    30  O    0.000321  -0.000050   0.005656  -0.000150  -0.001092   0.000033
    31  H   -0.000350  -0.000008  -0.000029  -0.000001   0.000003   0.000002
    32  H   -0.000008   0.000156  -0.000028   0.000000   0.000002   0.000000
    33  Cl  -0.000029  -0.000028   0.158833  -0.000359  -0.007273   0.000027
    34  H   -0.000001   0.000000  -0.000359  -0.000017   0.000020   0.000010
    35  H    0.000003   0.000002  -0.007273   0.000020   0.002233  -0.000108
    36  O    0.000002   0.000000   0.000027   0.000010  -0.000108  -0.000018
    37  H    0.000003   0.000001   0.000262   0.000003  -0.000028   0.000388
    38  H    0.000035  -0.000174   0.000865  -0.000004  -0.000067  -0.000018
    39  H    0.000008   0.000149   0.001201  -0.000009  -0.000041   0.000023
    40  H   -0.000002   0.000114   0.000798   0.000000  -0.000012   0.000074
              37         38         39         40
     1  C    0.006054  -0.000694   0.001770   0.003245
     2  C   -0.001199  -0.000011  -0.000256  -0.000361
     3  C   -0.000248   0.000019  -0.000001  -0.000038
     4  H    0.000073   0.000003   0.000002   0.000007
     5  H   -0.000036  -0.000001  -0.000001  -0.000002
     6  H   -0.000013   0.000000   0.000001   0.000001
     7  C    0.000456  -0.000026   0.000029   0.000108
     8  H   -0.000040   0.000031  -0.000006  -0.000017
     9  H   -0.000025   0.000006  -0.000004  -0.000010
    10  H    0.000016  -0.000001   0.000001   0.000002
    11  C   -0.005588   0.000802  -0.001400  -0.003649
    12  O    0.000487   0.000010   0.000250   0.000351
    13  N   -0.000575  -0.000158  -0.000165  -0.000619
    14  H   -0.000033   0.000030  -0.000015  -0.000049
    15  H    0.000024  -0.000007  -0.000027  -0.000021
    16  Cu   0.000576  -0.000912   0.003939   0.003228
    17  H    0.000000   0.000232  -0.000006  -0.000081
    18  H    0.000005  -0.000169   0.000734   0.000385
    19  H    0.000001  -0.000102   0.000060   0.000154
    20  C    0.000003  -0.000823   0.000504   0.000596
    21  C   -0.000047   0.000328  -0.000785  -0.001719
    22  H   -0.000003   0.000125  -0.000058  -0.000128
    23  C    0.000023  -0.000120   0.000147   0.000365
    24  H   -0.000005  -0.000131  -0.000087  -0.000053
    25  O    0.000010   0.000040   0.000115   0.000096
    26  C    0.000212   0.001005   0.003211   0.005092
    27  H    0.000000   0.000111  -0.000160  -0.000087
    28  N   -0.000347   0.000227  -0.006772  -0.005873
    29  C   -0.000052  -0.001564  -0.001232  -0.001337
    30  O    0.000109   0.000154   0.000403   0.000385
    31  H    0.000003   0.000035   0.000008  -0.000002
    32  H    0.000001  -0.000174   0.000149   0.000114
    33  Cl   0.000262   0.000865   0.001201   0.000798
    34  H    0.000003  -0.000004  -0.000009   0.000000
    35  H   -0.000028  -0.000067  -0.000041  -0.000012
    36  O    0.000388  -0.000018   0.000023   0.000074
    37  H   -0.000496   0.000027  -0.000025  -0.000101
    38  H    0.000027  -0.000138   0.000232   0.000398
    39  H   -0.000025   0.000232  -0.004188  -0.000539
    40  H   -0.000101   0.000398  -0.000539  -0.004172
 Mulliken charges and spin densities:
               1          2
     1  C   -0.936059  -0.002139
     2  C    0.464535   0.001913
     3  C   -0.761353   0.000908
     4  H    0.151357  -0.000023
     5  H    0.166281   0.000193
     6  H    0.172933  -0.000001
     7  C   -0.620497  -0.000077
     8  H    0.124852  -0.000019
     9  H    0.173122  -0.000061
    10  H    0.191518   0.000034
    11  C    0.303408  -0.005798
    12  O   -0.287709   0.002849
    13  N    0.204898   0.079160
    14  H    0.305959  -0.003317
    15  H    0.316560  -0.002210
    16  Cu   0.000252   0.758194
    17  H    0.241860  -0.000101
    18  H    0.144279   0.000094
    19  H    0.181310  -0.000138
    20  C   -0.704594   0.000409
    21  C    0.385839   0.001485
    22  H    0.162085   0.000032
    23  C   -0.621800   0.000358
    24  H    0.158609   0.000037
    25  O   -0.176136   0.000597
    26  C   -0.960623   0.000194
    27  H    0.175371   0.000341
    28  N    0.104316   0.070164
    29  C    0.699459   0.003954
    30  O   -0.220287   0.028564
    31  H    0.377651  -0.000137
    32  H    0.173675   0.000236
    33  Cl  -0.738971   0.071845
    34  H    0.215700  -0.000328
    35  H    0.267333  -0.000214
    36  O   -0.163532   0.000041
    37  H    0.365830  -0.000126
    38  H    0.313273  -0.000442
    39  H    0.317356  -0.002999
    40  H    0.331942  -0.003472
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.668726  -0.002353
     2  C    0.680234   0.001585
     3  C   -0.270782   0.001078
     7  C   -0.131005  -0.000123
    11  C    0.303408  -0.005798
    12  O   -0.287709   0.002849
    13  N    0.827416   0.073633
    16  Cu   0.000252   0.758194
    20  C   -0.203635   0.000706
    21  C    0.627699   0.001385
    23  C   -0.127431   0.000662
    25  O    0.201515   0.000459
    26  C   -0.647350  -0.000249
    28  N    0.753615   0.063693
    29  C    0.699459   0.003954
    30  O   -0.220287   0.028564
    33  Cl  -0.738971   0.071845
    36  O    0.202297  -0.000085
 APT charges:
               1
     1  C    0.232145
     2  C    0.188148
     3  C    0.047389
     4  H   -0.024786
     5  H   -0.022209
     6  H    0.011600
     7  C    0.023895
     8  H   -0.028014
     9  H   -0.005150
    10  H   -0.007344
    11  C    1.570370
    12  O   -1.186386
    13  N   -0.697117
    14  H    0.255347
    15  H    0.248177
    16  Cu   1.826523
    17  H   -0.056345
    18  H   -0.022409
    19  H   -0.014152
    20  C    0.037529
    21  C    0.169278
    22  H   -0.018430
    23  C    0.038195
    24  H    0.021005
    25  O   -0.976648
    26  C    0.240824
    27  H   -0.008749
    28  N   -0.694187
    29  C    1.636302
    30  O   -1.247512
    31  H    0.432803
    32  H   -0.020700
    33  Cl  -0.915873
    34  H   -0.059053
    35  H    0.028974
    36  O   -0.957418
    37  H    0.416805
    38  H    0.027580
    39  H    0.250800
    40  H    0.258794
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.261119
     2  C    0.129096
     3  C    0.011994
     7  C   -0.016614
    11  C    1.570370
    12  O   -1.186386
    13  N   -0.193592
    16  Cu   1.826523
    20  C   -0.007781
    21  C    0.112933
    23  C    0.020070
    25  O   -0.543845
    26  C    0.268404
    28  N   -0.184593
    29  C    1.636302
    30  O   -1.247512
    33  Cl  -0.915873
    36  O   -0.540613
 Electronic spatial extent (au):  <R**2>=           7070.5804
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.3405    Y=             -8.1848    Z=             -1.0941  Tot=              8.5829
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -72.7235   YY=           -131.6471   ZZ=           -103.2584
   XY=             -5.1186   XZ=             -1.4118   YZ=              5.6534
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             29.8195   YY=            -29.1041   ZZ=             -0.7154
   XY=             -5.1186   XZ=             -1.4118   YZ=              5.6534
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -28.6947  YYY=            -95.3702  ZZZ=              7.6294  XYY=            -22.9593
  XXY=              0.6139  XXZ=            -16.8685  XZZ=             15.6590  YZZ=            -13.3509
  YYZ=            -14.5906  XYZ=            -11.4344
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6173.7532 YYYY=          -1869.8514 ZZZZ=           -559.8300 XXXY=            -56.5749
 XXXZ=            -56.3066 YYYX=             14.4084 YYYZ=             97.6160 ZZZX=            100.1820
 ZZZY=            -10.5513 XXYY=          -1362.3362 XXZZ=          -1173.2550 YYZZ=           -370.5650
 XXYZ=             13.1612 YYXZ=             45.6061 ZZXY=              5.9770
 N-N= 2.150653105498D+03 E-N=-1.117557739918D+04  KE= 2.900719463736D+03
  Exact polarizability: 240.757   4.782 216.980  -6.462   2.227 193.563
 Approx polarizability: 200.602   4.914 188.540  -3.438   0.504 179.920
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00228      -2.56084      -0.91377      -0.85420
     2  C(13)              0.00219       2.46089       0.87811       0.82087
     3  C(13)              0.00050       0.55857       0.19931       0.18632
     4  H(1)               0.00000       0.01098       0.00392       0.00366
     5  H(1)               0.00005       0.20642       0.07366       0.06885
     6  H(1)               0.00000      -0.01471      -0.00525      -0.00491
     7  C(13)             -0.00009      -0.09586      -0.03421      -0.03198
     8  H(1)              -0.00001      -0.03671      -0.01310      -0.01224
     9  H(1)               0.00000      -0.00771      -0.00275      -0.00257
    10  H(1)               0.00000       0.02038       0.00727       0.00680
    11  C(13)              0.00008       0.08692       0.03102       0.02899
    12  O(17)              0.00223      -1.35191      -0.48240      -0.45095
    13  N(14)              0.07147      23.09387       8.24047       7.70329
    14  H(1)              -0.00149      -6.64849      -2.37235      -2.21770
    15  H(1)              -0.00100      -4.48907      -1.60181      -1.49739
    16  Cu(63)            -0.26181    -310.54057    -110.80859    -103.58518
    17  H(1)               0.00000      -0.00400      -0.00143      -0.00133
    18  H(1)               0.00005       0.21043       0.07509       0.07019
    19  H(1)              -0.00001      -0.03003      -0.01072      -0.01002
    20  C(13)              0.00075       0.84224       0.30053       0.28094
    21  C(13)              0.00136       1.52617       0.54457       0.50908
    22  H(1)               0.00000      -0.01156      -0.00413      -0.00386
    23  C(13)              0.00041       0.46216       0.16491       0.15416
    24  H(1)               0.00000      -0.00296      -0.00105      -0.00099
    25  O(17)             -0.00013       0.07621       0.02719       0.02542
    26  C(13)             -0.00226      -2.53638      -0.90504      -0.84604
    27  H(1)               0.00006       0.25879       0.09234       0.08632
    28  N(14)              0.07137      23.06036       8.22851       7.69211
    29  C(13)             -0.00244      -2.74647      -0.98001      -0.91612
    30  O(17)              0.05729     -34.72888     -12.39213     -11.58431
    31  H(1)               0.00001       0.02883       0.01029       0.00962
    32  H(1)               0.00012       0.52522       0.18741       0.17520
    33  Cl(35)             0.05255      23.04111       8.22164       7.68569
    34  H(1)               0.00010       0.42520       0.15172       0.14183
    35  H(1)               0.00005       0.21665       0.07731       0.07227
    36  O(17)             -0.00035       0.21288       0.07596       0.07101
    37  H(1)               0.00001       0.05442       0.01942       0.01815
    38  H(1)              -0.00004      -0.16712      -0.05963      -0.05575
    39  H(1)              -0.00148      -6.62358      -2.36346      -2.20939
    40  H(1)              -0.00142      -6.35506      -2.26764      -2.11982
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009272     -0.005297     -0.003975
     2   Atom        0.004140     -0.001136     -0.003004
     3   Atom        0.002218     -0.001207     -0.001011
     4   Atom        0.001632     -0.000782     -0.000850
     5   Atom        0.001065     -0.000478     -0.000587
     6   Atom        0.001096     -0.000693     -0.000403
     7   Atom        0.000979      0.000433     -0.001412
     8   Atom        0.000312      0.001592     -0.001904
     9   Atom        0.000517      0.000433     -0.000950
    10   Atom        0.000609      0.000208     -0.000817
    11   Atom        0.003073     -0.005143      0.002070
    12   Atom       -0.004377     -0.009872      0.014248
    13   Atom        0.112231     -0.056853     -0.055378
    14   Atom        0.006547     -0.007249      0.000702
    15   Atom        0.001833      0.005158     -0.006991
    16   Atom        2.312814      0.555590     -2.868404
    17   Atom        0.002944     -0.001508     -0.001436
    18   Atom        0.002901     -0.001157     -0.001743
    19   Atom        0.001547     -0.001315     -0.000232
    20   Atom        0.002866     -0.001633     -0.001233
    21   Atom        0.005544     -0.002459     -0.003085
    22   Atom        0.000712     -0.000362     -0.000351
    23   Atom        0.001413     -0.000452     -0.000961
    24   Atom        0.000757      0.000153     -0.000910
    25   Atom        0.004207      0.003191     -0.007398
    26   Atom        0.004869      0.001534     -0.006403
    27   Atom        0.001460     -0.000761     -0.000699
    28   Atom        0.146306     -0.082230     -0.064076
    29   Atom        0.004030      0.001525     -0.005555
    30   Atom       -0.052358      0.104012     -0.051654
    31   Atom       -0.000830      0.002640     -0.001810
    32   Atom        0.000950     -0.000367     -0.000583
    33   Atom       -0.220748      0.460172     -0.239424
    34   Atom        0.002965     -0.001661     -0.001304
    35   Atom        0.006918     -0.003576     -0.003341
    36   Atom        0.001576     -0.002142      0.000566
    37   Atom       -0.000205     -0.001126      0.001331
    38   Atom        0.001117     -0.000529     -0.000588
    39   Atom        0.014285     -0.006465     -0.007820
    40   Atom        0.003261     -0.008096      0.004835
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.003375      0.003934     -0.000998
     2   Atom       -0.003987      0.000808     -0.000634
     3   Atom       -0.000388      0.001046     -0.000041
     4   Atom        0.000027      0.000432      0.000030
     5   Atom       -0.000485      0.000130      0.000001
     6   Atom       -0.000526      0.000767     -0.000216
     7   Atom       -0.001966      0.000187     -0.000133
     8   Atom       -0.002603     -0.000308      0.000295
     9   Atom       -0.001598      0.000603     -0.000649
    10   Atom       -0.001151     -0.000056      0.000054
    11   Atom       -0.003162      0.005534     -0.003784
    12   Atom       -0.006337      0.017712     -0.010892
    13   Atom       -0.074615     -0.078457      0.029365
    14   Atom        0.002109     -0.015102     -0.006149
    15   Atom       -0.008068     -0.007814      0.011798
    16   Atom       -0.070248     -2.044317      1.228479
    17   Atom        0.001090      0.000694      0.000176
    18   Atom       -0.001335     -0.000877      0.000190
    19   Atom       -0.000101     -0.001744      0.000094
    20   Atom       -0.000079     -0.001467     -0.000022
    21   Atom        0.002378      0.000108      0.000212
    22   Atom        0.000892     -0.000855     -0.000501
    23   Atom        0.001471     -0.000945     -0.000497
    24   Atom        0.001220     -0.000326     -0.000155
    25   Atom        0.012050     -0.006600     -0.001339
    26   Atom        0.007738     -0.003187      0.000598
    27   Atom       -0.000092     -0.000493      0.000028
    28   Atom       -0.024474     -0.067559      0.007261
    29   Atom        0.009241     -0.006189      0.004893
    30   Atom        0.083015      0.041246      0.074964
    31   Atom        0.002205      0.000455      0.001652
    32   Atom        0.000574     -0.000266     -0.000127
    33   Atom        0.120090      0.001639      0.004385
    34   Atom       -0.001444     -0.001238      0.000320
    35   Atom        0.001555      0.002590      0.000847
    36   Atom       -0.000813      0.002372     -0.001079
    37   Atom       -0.000718      0.001899     -0.001048
    38   Atom        0.003682     -0.004351     -0.003583
    39   Atom       -0.011168      0.003697     -0.005449
    40   Atom       -0.004857     -0.011775      0.009988
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0061    -0.813    -0.290    -0.271  0.1841  0.9756  0.1198
     1 C(13)  Bbb    -0.0051    -0.678    -0.242    -0.226 -0.2785 -0.0651  0.9582
              Bcc     0.0111     1.490     0.532     0.497  0.9426 -0.2098  0.2597
 
              Baa    -0.0034    -0.455    -0.162    -0.152  0.3514  0.7712  0.5309
     2 C(13)  Bbb    -0.0030    -0.403    -0.144    -0.134 -0.3334 -0.4268  0.8406
              Bcc     0.0064     0.858     0.306     0.286  0.8749 -0.4724  0.1071
 
              Baa    -0.0014    -0.183    -0.065    -0.061 -0.2912 -0.5158  0.8057
     3 C(13)  Bbb    -0.0012    -0.161    -0.058    -0.054 -0.0631  0.8507  0.5219
              Bcc     0.0026     0.344     0.123     0.115  0.9546 -0.1011  0.2803
 
              Baa    -0.0009    -0.495    -0.177    -0.165 -0.1623 -0.1690  0.9722
     4 H(1)   Bbb    -0.0008    -0.415    -0.148    -0.138 -0.0405  0.9855  0.1646
              Bcc     0.0017     0.910     0.325     0.304  0.9859  0.0127  0.1668
 
              Baa    -0.0006    -0.344    -0.123    -0.115  0.2609  0.7608 -0.5942
     5 H(1)   Bbb    -0.0006    -0.303    -0.108    -0.101  0.1108  0.5878  0.8014
              Bcc     0.0012     0.647     0.231     0.216  0.9590 -0.2749  0.0690
 
              Baa    -0.0008    -0.446    -0.159    -0.149  0.2405  0.9689  0.0579
     6 H(1)   Bbb    -0.0007    -0.387    -0.138    -0.129 -0.3783  0.0386  0.9249
              Bcc     0.0016     0.834     0.298     0.278  0.8939 -0.2443  0.3758
 
              Baa    -0.0014    -0.192    -0.068    -0.064 -0.1380 -0.0750  0.9876
     7 C(13)  Bbb    -0.0013    -0.171    -0.061    -0.057  0.6431  0.7515  0.1469
              Bcc     0.0027     0.363     0.129     0.121  0.7532 -0.6554  0.0555
 
              Baa    -0.0020    -1.042    -0.372    -0.347  0.2485  0.1022  0.9632
     8 H(1)   Bbb    -0.0017    -0.914    -0.326    -0.305  0.7477  0.6120 -0.2578
              Bcc     0.0037     1.955     0.698     0.652 -0.6158  0.7843  0.0756
 
              Baa    -0.0012    -0.646    -0.231    -0.216  0.1413  0.4794  0.8662
     9 H(1)   Bbb    -0.0011    -0.588    -0.210    -0.196  0.7109  0.5598 -0.4258
              Bcc     0.0023     1.235     0.441     0.412  0.6890 -0.6759  0.2617
 
              Baa    -0.0008    -0.437    -0.156    -0.146 -0.0308 -0.0867  0.9958
    10 H(1)   Bbb    -0.0008    -0.405    -0.145    -0.135  0.6433  0.7608  0.0861
              Bcc     0.0016     0.843     0.301     0.281  0.7650 -0.6432 -0.0323
 
              Baa    -0.0069    -0.919    -0.328    -0.307  0.1178  0.9384  0.3250
    11 C(13)  Bbb    -0.0029    -0.387    -0.138    -0.129  0.7139  0.1474 -0.6845
              Bcc     0.0097     1.307     0.466     0.436  0.6903 -0.3126  0.6525
 
              Baa    -0.0151     1.093     0.390     0.365  0.8176 -0.1607 -0.5529
    12 O(17)  Bbb    -0.0139     1.007     0.359     0.336  0.3013  0.9377  0.1731
              Bcc     0.0290    -2.100    -0.749    -0.701  0.4906 -0.3081  0.8151
 
              Baa    -0.0864    -3.331    -1.189    -1.111  0.3884  0.0676  0.9190
    13 N(14)  Bbb    -0.0850    -3.279    -1.170    -1.094  0.2812  0.9410 -0.1880
              Bcc     0.1714     6.610     2.359     2.205  0.8775 -0.3314 -0.3465
 
              Baa    -0.0138    -7.370    -2.630    -2.458  0.4756  0.5152  0.7131
    14 H(1)   Bbb    -0.0063    -3.377    -1.205    -1.127 -0.4728  0.8332 -0.2867
              Bcc     0.0201    10.747     3.835     3.585  0.7418  0.2008 -0.6398
 
              Baa    -0.0147    -7.839    -2.797    -2.615  0.1996 -0.4394  0.8758
    15 H(1)   Bbb    -0.0046    -2.459    -0.877    -0.820  0.8209  0.5630  0.0954
              Bcc     0.0193    10.297     3.674     3.435 -0.5350  0.7000  0.4731
 
              Baa    -3.8722  -548.238  -195.625  -182.872  0.3013 -0.2505  0.9201
    16 Cu(63) Bbb     0.7570   107.170    38.241    35.748  0.2672  0.9484  0.1707
              Bcc     3.1153   441.067   157.384   147.124  0.9154 -0.1944 -0.3526
 
              Baa    -0.0018    -0.940    -0.335    -0.313 -0.2160  0.9742 -0.0648
    17 H(1)   Bbb    -0.0015    -0.823    -0.294    -0.275 -0.1600  0.0302  0.9867
              Bcc     0.0033     1.763     0.629     0.588  0.9632  0.2235  0.1493
 
              Baa    -0.0019    -1.019    -0.364    -0.340  0.2138  0.1347  0.9675
    18 H(1)   Bbb    -0.0015    -0.824    -0.294    -0.275  0.2486  0.9503 -0.1872
              Bcc     0.0035     1.843     0.658     0.615  0.9447 -0.2805 -0.1697
 
              Baa    -0.0013    -0.714    -0.255    -0.238 -0.2775  0.8163 -0.5066
    19 H(1)   Bbb    -0.0013    -0.683    -0.244    -0.228  0.4437  0.5766  0.6860
              Bcc     0.0026     1.398     0.499     0.466  0.8521 -0.0344 -0.5222
 
              Baa    -0.0017    -0.232    -0.083    -0.077  0.2801  0.4408  0.8528
    20 C(13)  Bbb    -0.0016    -0.216    -0.077    -0.072 -0.1229  0.8975 -0.4235
              Bcc     0.0033     0.448     0.160     0.149  0.9521 -0.0138 -0.3055
 
              Baa    -0.0033    -0.440    -0.157    -0.147 -0.1823  0.7074 -0.6829
    21 C(13)  Bbb    -0.0029    -0.392    -0.140    -0.131 -0.1934  0.6552  0.7303
              Bcc     0.0062     0.832     0.297     0.278  0.9640  0.2652  0.0173
 
              Baa    -0.0009    -0.465    -0.166    -0.155 -0.3435  0.8919  0.2942
    22 H(1)   Bbb    -0.0008    -0.441    -0.157    -0.147  0.5196 -0.0805  0.8506
              Bcc     0.0017     0.905     0.323     0.302  0.7823  0.4451 -0.4358
 
              Baa    -0.0013    -0.174    -0.062    -0.058  0.4547 -0.2982  0.8393
    23 C(13)  Bbb    -0.0013    -0.168    -0.060    -0.056 -0.2991  0.8364  0.4592
              Bcc     0.0025     0.342     0.122     0.114  0.8389  0.4598 -0.2912
 
              Baa    -0.0010    -0.528    -0.188    -0.176  0.3313 -0.2294  0.9152
    24 H(1)   Bbb    -0.0008    -0.410    -0.146    -0.137 -0.5262  0.7602  0.3810
              Bcc     0.0018     0.938     0.335     0.313  0.7831  0.6079 -0.1312
 
              Baa    -0.0121     0.873     0.311     0.291  0.5821 -0.3975  0.7093
    25 O(17)  Bbb    -0.0050     0.365     0.130     0.122 -0.3690  0.6482  0.6661
              Bcc     0.0171    -1.238    -0.442    -0.413  0.7246  0.6495 -0.2306
 
              Baa    -0.0083    -1.116    -0.398    -0.372  0.4227 -0.3818  0.8219
    26 C(13)  Bbb    -0.0031    -0.410    -0.146    -0.137 -0.4549  0.6950  0.5568
              Bcc     0.0114     1.526     0.545     0.509  0.7838  0.6093 -0.1201
 
              Baa    -0.0008    -0.431    -0.154    -0.144  0.2028 -0.1695  0.9644
    27 H(1)   Bbb    -0.0008    -0.407    -0.145    -0.136  0.0756  0.9847  0.1571
              Bcc     0.0016     0.838     0.299     0.280  0.9763 -0.0411 -0.2125
 
              Baa    -0.0848    -3.272    -1.167    -1.091  0.0742  0.9916 -0.1055
    28 N(14)  Bbb    -0.0839    -3.236    -1.155    -1.079  0.2885  0.0799  0.9541
              Bcc     0.1687     6.508     2.322     2.171  0.9546 -0.1012 -0.2802
 
              Baa    -0.0139    -1.860    -0.664    -0.620  0.5070 -0.5225  0.6855
    29 C(13)  Bbb     0.0016     0.217     0.077     0.072 -0.3762  0.5814  0.7214
              Bcc     0.0122     1.643     0.586     0.548  0.7755  0.6237 -0.0982
 
              Baa    -0.0940     6.805     2.428     2.270  0.8124 -0.1249 -0.5696
    30 O(17)  Bbb    -0.0783     5.662     2.020     1.889  0.4417 -0.5059  0.7409
              Bcc     0.1723   -12.467    -4.449    -4.159  0.3807  0.8535  0.3558
 
              Baa    -0.0024    -1.306    -0.466    -0.436  0.3318 -0.4183  0.8455
    31 H(1)   Bbb    -0.0017    -0.927    -0.331    -0.309  0.8506 -0.2549 -0.4599
              Bcc     0.0042     2.233     0.797     0.745  0.4079  0.8718  0.2712
 
              Baa    -0.0006    -0.342    -0.122    -0.114  0.0039  0.4119  0.9112
    32 H(1)   Bbb    -0.0006    -0.305    -0.109    -0.102 -0.3840  0.8420 -0.3790
              Bcc     0.0012     0.647     0.231     0.216  0.9233  0.3485 -0.1614
 
              Baa    -0.2417   -12.648    -4.513    -4.219  0.9162 -0.1545 -0.3697
    33 Cl(35) Bbb    -0.2391   -12.514    -4.465    -4.174  0.3634 -0.0682  0.9291
              Bcc     0.4808    25.162     8.978     8.393  0.1687  0.9856  0.0064
 
              Baa    -0.0021    -1.108    -0.395    -0.370  0.2908  0.9541  0.0713
    34 H(1)   Bbb    -0.0016    -0.869    -0.310    -0.290  0.2170 -0.1384  0.9663
              Bcc     0.0037     1.977     0.705     0.659  0.9319 -0.2655 -0.2473
 
              Baa    -0.0044    -2.326    -0.830    -0.776 -0.0836 -0.6509  0.7546
    35 H(1)   Bbb    -0.0034    -1.832    -0.654    -0.611 -0.2652  0.7445  0.6127
              Bcc     0.0078     4.157     1.483     1.387  0.9606  0.1489  0.2348
 
              Baa    -0.0025     0.182     0.065     0.061 -0.0071  0.9422  0.3351
    36 O(17)  Bbb    -0.0013     0.092     0.033     0.031 -0.6614 -0.2557  0.7051
              Bcc     0.0038    -0.274    -0.098    -0.091  0.7500 -0.2166  0.6249
 
              Baa    -0.0015    -0.811    -0.289    -0.270  0.3760  0.9224  0.0885
    37 H(1)   Bbb    -0.0015    -0.791    -0.282    -0.264  0.7567 -0.2505 -0.6039
              Bcc     0.0030     1.602     0.572     0.534  0.5349 -0.2941  0.7921
 
              Baa    -0.0044    -2.328    -0.831    -0.776  0.3880  0.4023  0.8292
    38 H(1)   Bbb    -0.0035    -1.854    -0.662    -0.618 -0.6570  0.7517 -0.0573
              Bcc     0.0078     4.182     1.492     1.395  0.6463  0.5226 -0.5560
 
              Baa    -0.0138    -7.359    -2.626    -2.455  0.2377  0.7863  0.5702
    39 H(1)   Bbb    -0.0065    -3.457    -1.234    -1.153 -0.3897 -0.4605  0.7975
              Bcc     0.0203    10.816     3.859     3.608  0.8897 -0.4118  0.1970
 
              Baa    -0.0137    -7.314    -2.610    -2.440 -0.1308  0.8358 -0.5332
    40 H(1)   Bbb    -0.0062    -3.317    -1.184    -1.106  0.7845  0.4161  0.4598
              Bcc     0.0199    10.631     3.793     3.546 -0.6062  0.3582  0.7101
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Aug  6 14:21:36 2021, MaxMem=  4294967296 cpu:        18.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-9.20834913D-01-3.22013172D+00-4.30467387D-01
 Polarizability= 2.40757442D+02 4.78166953D+00 2.16979544D+02
                -6.46210054D+00 2.22691473D+00 1.93562684D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0074   -0.0050   -0.0033    4.8452    9.2600   17.2289
 Low frequencies ---   26.5763   32.4225   35.6551
 Diagonal vibrational polarizability:
      222.5871452     118.6737588     274.9900433
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     24.4827                31.8089                35.2286
 Red. masses --      4.9687                 4.5137                 4.6365
 Frc consts  --      0.0018                 0.0027                 0.0034
 IR Inten    --      1.6215                 0.9479                 0.2945
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.02   0.05    -0.02   0.01   0.02    -0.02   0.00   0.02
     2   6    -0.03  -0.03   0.08     0.07   0.12   0.04     0.03   0.08  -0.01
     3   6    -0.06  -0.09   0.15     0.03   0.24   0.07    -0.01   0.07   0.05
     4   1    -0.03  -0.10   0.20    -0.07   0.26   0.05    -0.05   0.09   0.14
     5   1    -0.05  -0.10   0.17     0.08   0.31   0.10     0.03   0.14   0.03
     6   1    -0.11  -0.13   0.14     0.02   0.25   0.07    -0.03  -0.01   0.02
     7   6    -0.07  -0.03   0.01     0.21   0.08   0.04     0.09   0.06  -0.15
     8   1    -0.05   0.01  -0.05     0.23   0.01   0.04     0.12   0.07  -0.19
     9   1    -0.13  -0.06  -0.01     0.24   0.07   0.04     0.08  -0.04  -0.18
    10   1    -0.06  -0.03   0.03     0.26   0.16   0.04     0.13   0.13  -0.18
    11   6    -0.09  -0.04   0.01    -0.03  -0.05   0.00    -0.04  -0.11  -0.02
    12   8    -0.10   0.00  -0.05    -0.03  -0.09  -0.02    -0.05  -0.07  -0.03
    13   7     0.03   0.04   0.00     0.00  -0.07   0.00     0.00   0.03   0.00
    14   1     0.08   0.05   0.04     0.00  -0.10  -0.03     0.02   0.05   0.03
    15   1     0.02   0.06  -0.03     0.03  -0.10   0.04     0.01   0.04  -0.02
    16  29     0.01   0.06  -0.06     0.00  -0.06  -0.03     0.00   0.03  -0.01
    17   1    -0.02  -0.05   0.14    -0.07   0.09   0.08     0.04  -0.09  -0.05
    18   1     0.00  -0.07   0.18     0.05   0.06   0.14    -0.04   0.03  -0.25
    19   1     0.16  -0.10   0.16     0.09   0.01   0.11    -0.07   0.17  -0.16
    20   6     0.07  -0.09   0.19     0.04   0.05   0.13    -0.04   0.07  -0.17
    21   6     0.06  -0.06   0.12    -0.02   0.06   0.06     0.00   0.01  -0.04
    22   1     0.24  -0.11   0.13     0.02   0.03   0.05    -0.04   0.15   0.06
    23   6     0.15  -0.09   0.15    -0.03   0.06   0.06     0.00   0.05   0.05
    24   1     0.14  -0.07   0.10    -0.07   0.06   0.02     0.03   0.01   0.14
    25   8     0.05   0.02  -0.04    -0.14   0.07  -0.10     0.09  -0.09   0.23
    26   6     0.07   0.00   0.01    -0.02   0.02  -0.01     0.00   0.03   0.02
    27   1     0.07  -0.13   0.27     0.04   0.08   0.17    -0.03   0.05  -0.20
    28   7     0.02   0.02  -0.05     0.01   0.00  -0.01    -0.01   0.03  -0.03
    29   6     0.04   0.03  -0.05    -0.08   0.02  -0.05     0.04  -0.02   0.10
    30   8     0.01   0.06  -0.09    -0.07  -0.02  -0.05     0.01  -0.01   0.05
    31   1     0.03   0.04  -0.07    -0.18   0.06  -0.12     0.11  -0.12   0.27
    32   1     0.14  -0.13   0.23    -0.03   0.09   0.11     0.00   0.03   0.00
    33  17    -0.01   0.06  -0.09     0.05  -0.07  -0.02     0.00   0.02   0.00
    34   1     0.03   0.00   0.09     0.07   0.13   0.05     0.05   0.17   0.01
    35   1    -0.01  -0.03   0.10    -0.11   0.04   0.03    -0.07   0.00   0.10
    36   8    -0.15  -0.10   0.03    -0.04  -0.06   0.01    -0.07  -0.25  -0.03
    37   1    -0.19  -0.11   0.01    -0.05  -0.09  -0.01    -0.08  -0.31  -0.05
    38   1     0.17   0.01  -0.01     0.02  -0.01  -0.03    -0.03   0.09   0.06
    39   1    -0.02  -0.02  -0.06     0.02   0.01  -0.01    -0.01  -0.01  -0.07
    40   1     0.01   0.05  -0.06     0.03   0.00  -0.01    -0.02   0.08  -0.06
                      4                      5                      6
                      A                      A                      A
 Frequencies --     45.6604                54.8582                79.0082
 Red. masses --      7.4699                 3.2059                 3.5947
 Frc consts  --      0.0092                 0.0057                 0.0132
 IR Inten    --     15.9932                 0.2159                 6.4905
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.01   0.05     0.02   0.00   0.02     0.04   0.06   0.01
     2   6     0.04   0.01   0.00     0.01   0.00  -0.01     0.04   0.05   0.02
     3   6     0.04  -0.03   0.01     0.02  -0.02  -0.01    -0.02  -0.11   0.17
     4   1     0.04  -0.02   0.07     0.02  -0.02   0.00     0.00  -0.10   0.40
     5   1     0.04   0.00  -0.03     0.01  -0.02  -0.03     0.00  -0.04   0.12
     6   1     0.05  -0.09  -0.01     0.03  -0.04  -0.02    -0.09  -0.32   0.11
     7   6     0.04   0.01  -0.09     0.00   0.00  -0.03    -0.05   0.06  -0.19
     8   1     0.04   0.04  -0.10     0.00   0.01  -0.03     0.03   0.16  -0.36
     9   1     0.05  -0.05  -0.10     0.01  -0.02  -0.03    -0.22  -0.04  -0.25
    10   1     0.04   0.03  -0.12     0.00   0.00  -0.04    -0.01   0.07  -0.12
    11   6     0.05  -0.04   0.05     0.03  -0.01   0.02     0.02   0.04  -0.01
    12   8     0.05   0.06   0.08     0.03   0.02   0.04     0.01  -0.08  -0.06
    13   7     0.02   0.03   0.07     0.01   0.01   0.03     0.06   0.07  -0.01
    14   1     0.01   0.05   0.09     0.00   0.03   0.03     0.04   0.13   0.03
    15   1     0.02   0.04   0.04     0.01   0.02   0.01     0.12   0.09  -0.07
    16  29     0.02   0.00   0.10     0.01  -0.01   0.04     0.02  -0.05  -0.02
    17   1     0.04   0.20  -0.02    -0.03  -0.25   0.00     0.01   0.05   0.01
    18   1     0.09   0.03   0.26    -0.10  -0.03  -0.37     0.10   0.06   0.00
    19   1    -0.04  -0.17   0.13    -0.03   0.24  -0.20     0.08   0.07   0.01
    20   6     0.02  -0.01   0.11    -0.05   0.03  -0.20     0.07   0.07   0.01
    21   6    -0.01   0.05  -0.02     0.00  -0.06   0.01     0.01   0.04   0.01
    22   1    -0.13  -0.14  -0.22     0.04   0.24   0.26    -0.04   0.07   0.02
    23   6    -0.10   0.02  -0.21     0.08  -0.01   0.23    -0.03   0.07   0.02
    24   1    -0.15   0.06  -0.33     0.20  -0.08   0.43    -0.07   0.06   0.03
    25   8    -0.03   0.04  -0.08    -0.09   0.09  -0.17    -0.05  -0.02   0.02
    26   6    -0.02  -0.02   0.03     0.00  -0.01  -0.01     0.01  -0.01   0.01
    27   1     0.02   0.05   0.05    -0.05  -0.03  -0.17     0.07   0.11   0.02
    28   7     0.03  -0.03   0.14    -0.01  -0.01   0.01     0.04  -0.04   0.00
    29   6     0.00   0.01   0.01    -0.02   0.02  -0.05    -0.02  -0.03   0.00
    30   8     0.03   0.00   0.08     0.02  -0.02   0.02    -0.01  -0.06  -0.01
    31   1    -0.02   0.06  -0.08    -0.11   0.10  -0.19    -0.07  -0.04   0.01
    32   1    -0.09   0.10  -0.23     0.08  -0.14   0.16    -0.03   0.11   0.02
    33  17    -0.15   0.05  -0.28    -0.04   0.01  -0.03    -0.08  -0.02   0.02
    34   1     0.03   0.07   0.01     0.00   0.01   0.00     0.14   0.17   0.06
    35   1     0.04  -0.01   0.08     0.02   0.00   0.02     0.04   0.05   0.03
    36   8     0.05  -0.18   0.01     0.03  -0.04   0.01     0.00   0.16   0.03
    37   1     0.06  -0.19   0.01     0.04  -0.04   0.01    -0.02   0.13   0.02
    38   1    -0.07  -0.09   0.02     0.03  -0.03  -0.03     0.00  -0.02   0.01
    39   1     0.05   0.04   0.19     0.00  -0.01   0.00     0.05  -0.02   0.01
    40   1     0.04  -0.11   0.18    -0.03  -0.01   0.01     0.07  -0.04   0.01
                      7                      8                      9
                      A                      A                      A
 Frequencies --     91.7349                98.7696               118.8067
 Red. masses --      5.1223                 6.8404                 6.4509
 Frc consts  --      0.0254                 0.0393                 0.0536
 IR Inten    --     12.3421                12.2542                10.3770
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.02   0.00     0.04   0.00   0.00    -0.01  -0.01  -0.04
     2   6     0.00  -0.06   0.02     0.03  -0.02   0.01     0.01   0.00   0.02
     3   6     0.05   0.05  -0.10     0.04  -0.02   0.00    -0.03   0.01   0.09
     4   1     0.09   0.02  -0.34     0.05  -0.03  -0.02    -0.07   0.02   0.15
     5   1     0.01  -0.08  -0.01     0.04  -0.04   0.00     0.01   0.06   0.09
     6   1     0.07   0.27  -0.04     0.05  -0.01   0.00    -0.06  -0.05   0.07
     7   6     0.01  -0.05   0.23     0.03  -0.02   0.02     0.03  -0.01  -0.02
     8   1    -0.06  -0.11   0.37     0.02  -0.01   0.03     0.08  -0.02  -0.09
     9   1     0.15   0.06   0.28     0.05  -0.02   0.02    -0.04  -0.02  -0.03
    10   1    -0.04  -0.10   0.19     0.02  -0.02   0.00     0.07   0.01   0.04
    11   6    -0.01  -0.07  -0.03     0.03   0.05   0.01    -0.02   0.10  -0.01
    12   8    -0.01  -0.16  -0.08     0.04   0.29   0.07    -0.01   0.39   0.06
    13   7     0.05   0.05  -0.02     0.05   0.01   0.00    -0.01  -0.08  -0.05
    14   1     0.07   0.08   0.02     0.06   0.02   0.01    -0.02  -0.11  -0.08
    15   1     0.05   0.07  -0.07     0.07   0.02  -0.02    -0.01  -0.10   0.00
    16  29     0.03   0.00  -0.02     0.01  -0.02  -0.06     0.00  -0.04  -0.03
    17   1     0.06   0.04   0.00    -0.09   0.10   0.03     0.09  -0.03  -0.01
    18   1     0.13   0.06  -0.06     0.02   0.04   0.13     0.12   0.01  -0.09
    19   1     0.10   0.11  -0.03     0.16  -0.03   0.09     0.01   0.08  -0.06
    20   6     0.10   0.09  -0.03     0.05   0.02   0.12     0.06   0.04  -0.07
    21   6     0.05   0.05   0.00    -0.02   0.05   0.01     0.04  -0.01   0.00
    22   1    -0.03   0.11   0.03     0.12  -0.05  -0.03    -0.13   0.10   0.04
    23   6     0.00   0.09   0.02     0.00   0.03   0.00    -0.03   0.04   0.02
    24   1    -0.01   0.06   0.06    -0.10   0.05  -0.10     0.00   0.01   0.10
    25   8     0.02  -0.02   0.04    -0.08   0.01  -0.04     0.03  -0.06   0.04
    26   6     0.05  -0.01   0.01    -0.02   0.05  -0.09     0.04  -0.08   0.06
    27   1     0.10   0.13  -0.03     0.05   0.03   0.23     0.06   0.09  -0.12
    28   7     0.08  -0.03   0.06    -0.05   0.04  -0.27     0.09  -0.10   0.21
    29   6     0.02   0.00  -0.02     0.00  -0.05   0.02    -0.02  -0.01  -0.05
    30   8    -0.02   0.02  -0.10     0.09  -0.17   0.16    -0.11   0.09  -0.22
    31   1    -0.01  -0.02   0.01    -0.05  -0.06   0.05    -0.03  -0.01  -0.05
    32   1     0.01   0.11  -0.01    -0.01   0.09   0.14    -0.02   0.05  -0.09
    33  17    -0.22   0.05   0.05    -0.14   0.01   0.12    -0.01  -0.03   0.05
    34   1    -0.07  -0.19  -0.03     0.03  -0.03   0.01     0.06   0.01   0.03
    35   1     0.06  -0.04   0.04     0.06  -0.01  -0.01    -0.03   0.00  -0.10
    36   8    -0.03  -0.02   0.00     0.03  -0.18  -0.03    -0.03  -0.11  -0.05
    37   1    -0.04  -0.07  -0.02     0.03  -0.12  -0.02    -0.03   0.01  -0.03
    38   1     0.03  -0.05   0.00     0.03   0.17  -0.05    -0.01  -0.20   0.02
    39   1     0.08   0.02   0.11    -0.02  -0.09  -0.41     0.05   0.05   0.37
    40   1     0.13  -0.07   0.08    -0.11   0.20  -0.37     0.21  -0.25   0.31
                     10                     11                     12
                      A                      A                      A
 Frequencies --    131.9110               143.4731               157.4741
 Red. masses --      5.1737                 4.4062                 4.0107
 Frc consts  --      0.0530                 0.0534                 0.0586
 IR Inten    --      0.5280                 1.6246                 2.7760
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.09  -0.02     0.01   0.09   0.09     0.12   0.07  -0.01
     2   6    -0.08   0.05  -0.01    -0.05   0.06  -0.01     0.09  -0.01   0.04
     3   6    -0.06   0.06  -0.06     0.04   0.00  -0.12     0.10  -0.07   0.07
     4   1     0.01   0.03  -0.20     0.11  -0.02  -0.20     0.21  -0.10  -0.01
     5   1    -0.10  -0.06   0.02    -0.04  -0.09  -0.15     0.06  -0.19   0.14
     6   1    -0.08   0.21  -0.02     0.09   0.06  -0.10     0.03   0.02   0.08
     7   6    -0.15   0.07   0.07    -0.12   0.08   0.00     0.00   0.01   0.11
     8   1    -0.21   0.10   0.15    -0.23   0.15   0.13    -0.02   0.04   0.13
     9   1    -0.08   0.12   0.09     0.02   0.06   0.02    -0.01   0.07   0.12
    10   1    -0.21   0.01   0.02    -0.22   0.04  -0.14    -0.04  -0.05   0.12
    11   6    -0.09   0.03  -0.06     0.02   0.02   0.08     0.07   0.02  -0.06
    12   8    -0.10   0.05  -0.08     0.02   0.01   0.08     0.06   0.02  -0.10
    13   7     0.01   0.16  -0.07     0.01   0.14   0.09     0.14   0.16  -0.04
    14   1    -0.01   0.30   0.05    -0.04   0.28   0.19     0.11   0.31   0.08
    15   1     0.10   0.22  -0.20     0.12   0.20  -0.05     0.25   0.22  -0.20
    16  29     0.02  -0.03   0.01     0.00  -0.05   0.05     0.01  -0.01  -0.04
    17   1     0.10   0.01  -0.01    -0.07   0.01   0.01    -0.07  -0.05   0.02
    18   1     0.13   0.01  -0.03     0.05   0.02  -0.03    -0.15  -0.05   0.07
    19   1     0.07   0.03  -0.02     0.19   0.05  -0.01    -0.30  -0.10   0.04
    20   6     0.09   0.03  -0.02     0.08   0.04   0.02    -0.18  -0.07   0.01
    21   6     0.06   0.00   0.00    -0.01   0.01  -0.01    -0.09  -0.04   0.03
    22   1    -0.11   0.05  -0.01     0.09   0.01   0.02    -0.08  -0.06   0.02
    23   6    -0.03   0.03  -0.02    -0.01   0.03   0.04    -0.06  -0.06   0.01
    24   1    -0.01   0.01   0.02    -0.09   0.03   0.00    -0.03  -0.06   0.02
    25   8    -0.06   0.01  -0.09     0.01  -0.10   0.06    -0.07   0.02   0.05
    26   6     0.05  -0.07   0.05    -0.01  -0.02  -0.09    -0.08   0.02   0.05
    27   1     0.09   0.07  -0.05     0.07   0.05   0.14    -0.18  -0.09  -0.12
    28   7     0.08  -0.08   0.10    -0.02  -0.02  -0.13    -0.05   0.01   0.05
    29   6     0.04  -0.08   0.05    -0.04  -0.03  -0.09    -0.08   0.03   0.04
    30   8     0.11  -0.16   0.18    -0.10   0.01  -0.21    -0.10   0.04   0.00
    31   1    -0.06   0.00  -0.08     0.00  -0.12   0.06    -0.09   0.03   0.04
    32   1    -0.01   0.06  -0.11    -0.02   0.08   0.15    -0.06  -0.09  -0.01
    33  17     0.10  -0.01  -0.01     0.06  -0.03  -0.04     0.03  -0.02  -0.01
    34   1    -0.10   0.00  -0.03    -0.13   0.07  -0.02     0.13  -0.06   0.04
    35   1    -0.02   0.08   0.05     0.03   0.07   0.14     0.17   0.04   0.05
    36   8    -0.14  -0.06  -0.05     0.03  -0.05   0.05     0.02  -0.07  -0.04
    37   1    -0.16  -0.10  -0.08     0.04  -0.11   0.05    -0.01  -0.13  -0.07
    38   1     0.01  -0.10   0.05     0.03   0.00  -0.09    -0.08   0.01   0.05
    39   1     0.05  -0.02   0.17     0.03  -0.08  -0.23    -0.05   0.03   0.07
    40   1     0.13  -0.14   0.14    -0.11   0.05  -0.18    -0.02   0.00   0.06
                     13                     14                     15
                      A                      A                      A
 Frequencies --    176.9319               199.6343               204.7866
 Red. masses --      7.0724                 5.5380                 2.9213
 Frc consts  --      0.1304                 0.1300                 0.0722
 IR Inten    --     15.2965                 1.1896                 6.6730
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.04  -0.15     0.04  -0.04   0.02    -0.02   0.05  -0.06
     2   6     0.04  -0.06  -0.03     0.04  -0.04   0.01    -0.02   0.02   0.04
     3   6    -0.05   0.02   0.09     0.05  -0.04   0.01    -0.07   0.02   0.12
     4   1    -0.06   0.02   0.05     0.03  -0.03   0.04    -0.17   0.05   0.31
     5   1     0.01   0.01   0.23     0.05  -0.01  -0.02     0.00   0.18   0.04
     6   1    -0.16   0.09   0.10     0.06  -0.08   0.00    -0.06  -0.16   0.07
     7   6     0.08  -0.06   0.03     0.10  -0.05   0.00    -0.11   0.05   0.13
     8   1     0.19  -0.13  -0.11     0.11  -0.09  -0.01     0.04   0.02  -0.09
     9   1    -0.09   0.01   0.03     0.11  -0.06   0.00    -0.41   0.18   0.12
    10   1     0.18  -0.06   0.23     0.13  -0.01   0.00    -0.02  -0.05   0.43
    11   6    -0.03   0.03  -0.16     0.03  -0.02   0.02     0.06  -0.01  -0.05
    12   8    -0.05   0.08  -0.20     0.03  -0.02  -0.01     0.07  -0.07   0.03
    13   7     0.00  -0.02  -0.13     0.01   0.00   0.04    -0.04   0.00  -0.03
    14   1    -0.05  -0.01  -0.13     0.05  -0.06   0.00    -0.08  -0.02  -0.07
    15   1    -0.06  -0.02  -0.13    -0.07  -0.01   0.08    -0.06  -0.02   0.01
    16  29     0.08  -0.02   0.21    -0.01   0.11  -0.03    -0.04   0.01   0.01
    17   1    -0.08  -0.01   0.00    -0.06  -0.05   0.02    -0.02   0.02   0.00
    18   1    -0.03  -0.01  -0.01     0.03  -0.03  -0.11    -0.02   0.02  -0.07
    19   1     0.06   0.00   0.00     0.28   0.08  -0.03     0.19   0.08  -0.02
    20   6     0.00  -0.01   0.01     0.09   0.01   0.02     0.06   0.03   0.02
    21   6    -0.03  -0.01  -0.01    -0.05  -0.06   0.02     0.00   0.01   0.00
    22   1     0.14  -0.07  -0.01    -0.43   0.17   0.10    -0.09   0.09   0.03
    23   6     0.00  -0.01   0.02    -0.19   0.03   0.04    -0.01   0.03   0.01
    24   1    -0.09   0.00  -0.07    -0.10  -0.04   0.24     0.05   0.01   0.08
    25   8    -0.02  -0.05   0.03    -0.09  -0.14  -0.04     0.06  -0.02  -0.03
    26   6    -0.03   0.01  -0.07    -0.04  -0.16  -0.01     0.00  -0.01  -0.02
    27   1     0.00  -0.01   0.08     0.09   0.03   0.22     0.05   0.00   0.16
    28   7    -0.04   0.01  -0.12    -0.03  -0.14  -0.01    -0.02   0.00  -0.01
    29   6    -0.03  -0.02  -0.04    -0.06  -0.15  -0.03     0.02   0.00  -0.02
    30   8    -0.05  -0.01  -0.07    -0.05  -0.13  -0.01     0.02   0.02   0.00
    31   1    -0.01  -0.08   0.06    -0.11  -0.15  -0.05     0.08  -0.01  -0.01
    32   1    -0.01   0.03   0.17    -0.17   0.04  -0.21    -0.01  -0.01  -0.08
    33  17     0.00   0.06  -0.01     0.07   0.17   0.01     0.00  -0.02  -0.01
    34   1     0.13  -0.11  -0.02     0.04  -0.03   0.01     0.06  -0.05   0.03
    35   1     0.03  -0.04  -0.17     0.06  -0.04   0.02    -0.04   0.06  -0.09
    36   8    -0.12   0.05  -0.11     0.03   0.02   0.03     0.15  -0.08  -0.14
    37   1    -0.17   0.10  -0.13     0.02   0.04   0.03     0.23  -0.17  -0.11
    38   1     0.00   0.05  -0.06    -0.04  -0.17  -0.02     0.00  -0.02  -0.02
    39   1     0.07  -0.10  -0.30    -0.08  -0.15   0.01    -0.03  -0.01  -0.02
    40   1    -0.22   0.13  -0.20    -0.06  -0.16   0.00    -0.04   0.00  -0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    215.1761               231.1675               240.1274
 Red. masses --      1.3101                 2.3945                 1.2774
 Frc consts  --      0.0357                 0.0754                 0.0434
 IR Inten    --      0.8250                18.7443                 0.8992
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.00    -0.03   0.01   0.01     0.00   0.02  -0.02
     2   6    -0.01   0.01   0.01    -0.04   0.03   0.00     0.00   0.02   0.00
     3   6    -0.01   0.01   0.01    -0.03   0.03  -0.03    -0.03   0.01   0.07
     4   1    -0.06   0.02   0.07    -0.14   0.07   0.13     0.22  -0.07  -0.31
     5   1     0.00   0.07  -0.04     0.00   0.19  -0.18    -0.10  -0.35   0.42
     6   1     0.01  -0.06  -0.01     0.07  -0.15  -0.07    -0.25   0.44   0.16
     7   6    -0.03   0.01   0.02    -0.08   0.04   0.02    -0.05   0.04  -0.03
     8   1     0.00   0.01  -0.02    -0.03   0.04  -0.07    -0.18   0.12   0.13
     9   1    -0.08   0.03   0.01    -0.19   0.07   0.01     0.14  -0.03  -0.03
    10   1    -0.01   0.00   0.07    -0.06   0.00   0.12    -0.16   0.02  -0.24
    11   6     0.01  -0.01   0.01    -0.01   0.00   0.02     0.03   0.00   0.00
    12   8     0.01  -0.02   0.02    -0.01  -0.02   0.04     0.03  -0.02   0.01
    13   7    -0.02  -0.01   0.00    -0.02  -0.05   0.00    -0.02  -0.06   0.00
    14   1    -0.01  -0.04  -0.02    -0.01  -0.10  -0.04    -0.02  -0.14  -0.07
    15   1    -0.03  -0.03   0.03    -0.04  -0.08   0.07    -0.06  -0.10   0.09
    16  29     0.01   0.01  -0.01     0.08  -0.02  -0.01     0.01   0.01   0.00
    17   1     0.00  -0.03  -0.01     0.09   0.01   0.00     0.01   0.00   0.00
    18   1     0.12  -0.01   0.04     0.01  -0.03   0.14     0.01   0.00   0.01
    19   1    -0.19  -0.05   0.00    -0.22  -0.15   0.05    -0.02  -0.01   0.00
    20   6    -0.02   0.00  -0.05    -0.06  -0.06   0.01     0.00  -0.01   0.00
    21   6     0.00  -0.01  -0.01     0.04  -0.01   0.01     0.00   0.00   0.00
    22   1     0.46  -0.30  -0.10    -0.32   0.16   0.04    -0.02   0.01   0.00
    23   6     0.03  -0.02   0.01     0.03  -0.03  -0.05     0.00   0.00   0.00
    24   1    -0.33   0.04  -0.33     0.30  -0.06   0.20     0.02  -0.01   0.01
    25   8    -0.06   0.00   0.01    -0.11   0.03   0.05    -0.01   0.00   0.00
    26   6     0.01  -0.01   0.00     0.04   0.03   0.04     0.00   0.00   0.00
    27   1    -0.01   0.08  -0.23    -0.06  -0.06  -0.16     0.00   0.00  -0.02
    28   7     0.03  -0.02   0.02     0.05   0.01  -0.05     0.01   0.00  -0.01
    29   6    -0.02  -0.02   0.00    -0.03  -0.01   0.02     0.00  -0.01   0.00
    30   8    -0.02  -0.04  -0.01    -0.05  -0.04  -0.05    -0.01  -0.01  -0.01
    31   1    -0.08  -0.03   0.01    -0.18   0.00   0.01    -0.02  -0.01   0.00
    32   1    -0.01   0.19   0.49     0.05  -0.19  -0.42     0.00  -0.01  -0.03
    33  17     0.01   0.04   0.00    -0.01   0.06   0.01     0.00   0.02   0.00
    34   1    -0.01   0.00   0.00    -0.06   0.02   0.00     0.05   0.03   0.01
    35   1    -0.02   0.01  -0.01    -0.06   0.03  -0.01    -0.03   0.03  -0.05
    36   8     0.03  -0.01  -0.01     0.02  -0.02  -0.01     0.04  -0.02  -0.02
    37   1     0.05  -0.03   0.00     0.04  -0.03   0.01     0.04  -0.04  -0.02
    38   1     0.00  -0.02   0.00     0.05   0.06   0.05     0.01   0.00   0.00
    39   1     0.02   0.01   0.05     0.07  -0.04  -0.10     0.01  -0.01  -0.01
    40   1     0.05  -0.04   0.03     0.04   0.08  -0.09     0.00   0.01  -0.01
                     19                     20                     21
                      A                      A                      A
 Frequencies --    250.1498               268.1000               273.1317
 Red. masses --      1.0907                 3.3201                 1.4160
 Frc consts  --      0.0402                 0.1406                 0.0622
 IR Inten    --      0.3766                 7.5027                 0.9133
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01  -0.01     0.02   0.05   0.02     0.01   0.02   0.00
     2   6     0.00   0.01   0.01     0.03   0.08   0.01     0.02   0.02   0.00
     3   6    -0.01  -0.03   0.04     0.09  -0.02  -0.07     0.04  -0.02  -0.01
     4   1    -0.11   0.01   0.29     0.10  -0.02   0.03     0.06  -0.02   0.01
     5   1     0.04   0.16  -0.13     0.04   0.01  -0.21     0.02  -0.02  -0.05
     6   1     0.06  -0.30  -0.03     0.19  -0.13  -0.09     0.05  -0.04  -0.02
     7   6     0.01   0.01   0.03    -0.12   0.12   0.01    -0.02   0.03   0.01
     8   1    -0.27   0.06   0.44    -0.11   0.20  -0.04    -0.01   0.04  -0.01
     9   1     0.50  -0.06   0.08    -0.22   0.15   0.01    -0.05   0.04   0.01
    10   1    -0.20   0.03  -0.42    -0.17   0.00   0.07    -0.02   0.00   0.03
    11   6    -0.01   0.01  -0.02    -0.01   0.02   0.00     0.00   0.01   0.00
    12   8     0.00   0.00  -0.01    -0.01   0.00  -0.07     0.00   0.00  -0.03
    13   7     0.00  -0.01  -0.02     0.02  -0.15   0.01     0.00  -0.03   0.01
    14   1    -0.01  -0.02  -0.03     0.06  -0.38  -0.18     0.00  -0.08  -0.03
    15   1    -0.01  -0.02   0.00    -0.06  -0.27   0.28    -0.01  -0.06   0.07
    16  29     0.00   0.00   0.01     0.08   0.02  -0.01     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.15  -0.01   0.03     0.03  -0.02  -0.03
    18   1    -0.01   0.00  -0.01    -0.07   0.01   0.01    -0.32  -0.04  -0.38
    19   1     0.01   0.00   0.00    -0.01   0.03   0.02     0.49   0.28  -0.15
    20   6     0.00   0.00   0.00    -0.06   0.02   0.03     0.04  -0.01  -0.03
    21   6     0.00   0.00   0.00    -0.10   0.00   0.02     0.02  -0.02  -0.03
    22   1     0.00   0.00   0.00    -0.01   0.01   0.05     0.10  -0.14  -0.09
    23   6     0.00   0.00   0.00    -0.10   0.03   0.07     0.04  -0.05  -0.07
    24   1     0.00   0.00   0.00    -0.18   0.01   0.03     0.00  -0.02  -0.15
    25   8     0.00   0.00   0.00     0.11  -0.05  -0.06    -0.07   0.04   0.05
    26   6     0.00   0.00   0.00    -0.07  -0.02  -0.04     0.01   0.02   0.02
    27   1     0.00   0.00   0.01    -0.06   0.03   0.08     0.03  -0.24   0.44
    28   7     0.00   0.00   0.00    -0.03  -0.03   0.02     0.00   0.02   0.03
    29   6     0.00   0.00   0.00     0.00   0.00  -0.02    -0.02   0.01   0.03
    30   8     0.00   0.00   0.00     0.02   0.05   0.05    -0.02  -0.01   0.00
    31   1     0.00   0.00   0.00     0.20  -0.01  -0.01    -0.12   0.01   0.04
    32   1     0.00   0.00   0.00    -0.11   0.07   0.17     0.03  -0.03   0.00
    33  17     0.00   0.00   0.00    -0.02  -0.03   0.00     0.00   0.00   0.00
    34   1     0.01   0.02   0.02     0.00   0.07   0.00     0.01   0.02   0.00
    35   1    -0.02   0.01  -0.02    -0.07   0.09  -0.05    -0.01   0.03  -0.01
    36   8     0.01   0.00  -0.04    -0.07  -0.03   0.04    -0.02  -0.01   0.01
    37   1     0.03  -0.01  -0.03    -0.13  -0.07   0.00    -0.04  -0.02   0.00
    38   1     0.00   0.00   0.00    -0.08  -0.06  -0.05    -0.02   0.02   0.02
    39   1     0.00   0.00   0.00    -0.01   0.00   0.04    -0.01   0.04   0.05
    40   1    -0.01   0.00   0.00    -0.04  -0.07   0.04     0.02   0.01   0.04
                     22                     23                     24
                      A                      A                      A
 Frequencies --    283.5749               297.5478               316.2043
 Red. masses --      2.9742                 5.8739                 3.8880
 Frc consts  --      0.1409                 0.3064                 0.2290
 IR Inten    --     12.8277                58.7299                48.5363
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.05   0.00    -0.02  -0.02   0.00     0.00   0.00   0.00
     2   6    -0.07  -0.05  -0.01    -0.03  -0.02   0.00     0.00  -0.01   0.00
     3   6    -0.13   0.09   0.02    -0.06   0.05   0.01    -0.01   0.00   0.00
     4   1    -0.23   0.11  -0.03    -0.13   0.06  -0.01    -0.02   0.00   0.01
     5   1    -0.05   0.14   0.10    -0.02   0.09   0.03     0.00   0.01   0.01
     6   1    -0.16   0.15   0.03    -0.07   0.06   0.01    -0.02   0.00   0.00
     7   6     0.00  -0.07  -0.03     0.00  -0.03  -0.02     0.01  -0.01   0.00
     8   1    -0.01  -0.09  -0.01    -0.01  -0.04   0.00     0.01  -0.02   0.00
     9   1     0.06  -0.11  -0.04     0.02  -0.06  -0.02     0.02  -0.01   0.00
    10   1     0.02  -0.01  -0.09     0.00  -0.01  -0.05     0.02   0.00   0.00
    11   6    -0.02  -0.03   0.03    -0.01  -0.01   0.01     0.00   0.00   0.00
    12   8    -0.01  -0.01   0.10    -0.01   0.01   0.04     0.00   0.01   0.00
    13   7     0.01   0.07  -0.04     0.02   0.05  -0.02     0.00   0.02   0.01
    14   1     0.03   0.22   0.09     0.06   0.06   0.01     0.02  -0.01  -0.01
    15   1     0.08   0.15  -0.21    -0.03   0.07  -0.04    -0.06   0.02   0.04
    16  29     0.10  -0.03  -0.03     0.08   0.14   0.01     0.02   0.10   0.01
    17   1    -0.15   0.00   0.01     0.15  -0.12   0.04    -0.15   0.11  -0.07
    18   1    -0.33  -0.01  -0.19     0.14  -0.08  -0.14    -0.09   0.07   0.17
    19   1     0.25   0.18  -0.06     0.05   0.06  -0.05    -0.03  -0.14   0.05
    20   6    -0.07   0.00   0.03     0.09  -0.03  -0.06    -0.06   0.00   0.05
    21   6    -0.10   0.01  -0.01     0.06  -0.11   0.07    -0.05   0.09  -0.10
    22   1     0.05  -0.04   0.01    -0.19  -0.18  -0.02     0.19   0.22   0.02
    23   6    -0.05  -0.01   0.03    -0.16  -0.03  -0.01     0.17   0.03   0.00
    24   1    -0.09   0.00  -0.02    -0.35  -0.05  -0.10     0.36   0.03   0.14
    25   8     0.05  -0.02  -0.01    -0.07   0.06   0.01    -0.07  -0.09   0.05
    26   6    -0.08   0.01  -0.04     0.06  -0.07   0.12    -0.05   0.04  -0.16
    27   1    -0.09  -0.16   0.37     0.09   0.03  -0.10    -0.06  -0.03   0.08
    28   7     0.00  -0.01   0.04    -0.04  -0.03  -0.08     0.05   0.00   0.07
    29   6    -0.02   0.02  -0.02     0.02   0.00   0.06    -0.05  -0.04  -0.09
    30   8     0.00   0.04   0.04    -0.04   0.05  -0.03     0.00  -0.14  -0.01
    31   1     0.13  -0.01   0.05    -0.19   0.10  -0.13    -0.02  -0.22   0.20
    32   1    -0.06  -0.01   0.13    -0.14   0.21  -0.01     0.15  -0.21  -0.01
    33  17     0.00   0.03   0.00    -0.05  -0.23  -0.01    -0.02  -0.12   0.00
    34   1    -0.07  -0.04   0.00    -0.03  -0.02   0.00     0.00  -0.01   0.00
    35   1     0.00  -0.07   0.05     0.01  -0.03   0.03     0.02   0.00   0.00
    36   8     0.05   0.03  -0.02     0.02   0.01  -0.01     0.00   0.00   0.00
    37   1     0.12   0.07   0.03     0.05   0.03   0.01     0.00   0.00   0.00
    38   1    -0.11  -0.03  -0.05     0.13   0.03   0.14    -0.13  -0.07  -0.18
    39   1     0.03   0.07   0.09    -0.04  -0.25  -0.27     0.05   0.23   0.28
    40   1     0.03  -0.08   0.08    -0.18   0.18  -0.21     0.17  -0.23   0.21
                     25                     26                     27
                      A                      A                      A
 Frequencies --    357.7366               372.3388               402.7283
 Red. masses --      3.1798                 3.5028                 2.6349
 Frc consts  --      0.2398                 0.2861                 0.2518
 IR Inten    --      5.7636                 8.4967                 1.5620
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11   0.04   0.01     0.00   0.00   0.00     0.00  -0.04   0.01
     2   6    -0.01   0.08   0.06     0.00   0.00   0.00     0.03  -0.01   0.04
     3   6     0.11  -0.17  -0.02     0.00   0.00   0.00     0.05   0.04   0.00
     4   1     0.45  -0.25  -0.08    -0.01   0.00   0.00     0.00   0.05  -0.04
     5   1    -0.11  -0.47  -0.06     0.00   0.01   0.00     0.06   0.06  -0.02
     6   1     0.11  -0.12   0.00     0.00   0.00   0.00     0.11   0.07   0.02
     7   6     0.13   0.06   0.04     0.00   0.00   0.00    -0.04   0.00  -0.02
     8   1     0.21  -0.08  -0.03     0.00   0.00   0.00    -0.07   0.11  -0.04
     9   1     0.09   0.07   0.04     0.00   0.00   0.00    -0.08  -0.05  -0.04
    10   1     0.25   0.18   0.14     0.00   0.00   0.00    -0.10  -0.05  -0.05
    11   6    -0.13   0.01  -0.01     0.00   0.00   0.00    -0.03  -0.03   0.00
    12   8    -0.13  -0.03   0.13     0.00   0.00   0.00    -0.03   0.00   0.03
    13   7    -0.04   0.01  -0.05     0.00   0.00   0.00     0.05  -0.02  -0.04
    14   1    -0.04   0.04  -0.03     0.01   0.01   0.00     0.06   0.03   0.01
    15   1     0.00   0.01  -0.07     0.01   0.01  -0.01     0.08   0.00  -0.10
    16  29     0.03   0.00   0.00     0.01   0.02   0.00     0.01   0.00   0.00
    17   1    -0.01   0.00   0.00     0.10   0.14   0.08    -0.11  -0.06  -0.08
    18   1    -0.03   0.00  -0.01    -0.12   0.12  -0.13     0.54  -0.05   0.10
    19   1     0.00   0.01   0.00    -0.10   0.33   0.01     0.14  -0.21  -0.02
    20   6    -0.01   0.00   0.00    -0.07   0.16   0.00     0.20   0.01  -0.03
    21   6    -0.01   0.00   0.00     0.02   0.11   0.10    -0.06  -0.05  -0.09
    22   1    -0.01   0.00   0.00     0.18  -0.17  -0.10     0.08   0.03   0.00
    23   6    -0.01   0.00   0.00     0.17  -0.02  -0.09     0.07  -0.09  -0.01
    24   1    -0.02   0.00   0.00     0.35   0.12  -0.23     0.20  -0.08   0.07
    25   8     0.00   0.00   0.00     0.05  -0.14  -0.12    -0.03   0.01   0.02
    26   6     0.00   0.00   0.00    -0.02  -0.04   0.14    -0.10   0.00  -0.04
    27   1    -0.01  -0.02   0.02    -0.07   0.07  -0.04     0.20   0.38  -0.11
    28   7     0.01   0.00   0.00     0.01  -0.07  -0.04    -0.07  -0.01   0.02
    29   6     0.00   0.00   0.00    -0.09  -0.10   0.08    -0.08   0.03   0.04
    30   8     0.00   0.00   0.00    -0.14   0.04   0.06    -0.07   0.09   0.09
    31   1     0.01   0.00   0.00     0.14   0.12  -0.28     0.02   0.02   0.06
    32   1    -0.01   0.01   0.01     0.16  -0.22  -0.10     0.05  -0.26  -0.01
    33  17     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.01   0.00
    34   1    -0.03   0.12   0.06     0.00   0.00   0.00     0.03   0.00   0.04
    35   1    -0.16   0.06   0.06     0.00   0.00   0.00    -0.02  -0.04   0.04
    36   8     0.03   0.03  -0.16     0.00   0.00   0.00     0.01   0.01  -0.03
    37   1     0.21   0.01  -0.05     0.00   0.00   0.00     0.05   0.08   0.01
    38   1     0.00   0.00   0.00    -0.02   0.03   0.16    -0.17   0.00  -0.02
    39   1     0.02  -0.01  -0.01     0.00  -0.22  -0.17    -0.01   0.02   0.01
    40   1     0.00   0.00  -0.01    -0.08   0.08  -0.13    -0.08  -0.03   0.03
                     28                     29                     30
                      A                      A                      A
 Frequencies --    413.5663               459.7780               467.2754
 Red. masses --      2.8036                 2.7311                 2.3867
 Frc consts  --      0.2825                 0.3402                 0.3070
 IR Inten    --      4.2730                26.4537                 1.9053
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.10   0.02     0.02   0.13   0.08     0.00  -0.02  -0.01
     2   6     0.09  -0.05   0.12    -0.08  -0.06   0.16     0.01   0.01  -0.02
     3   6     0.15   0.11   0.02     0.00   0.04  -0.01     0.00   0.00   0.00
     4   1    -0.01   0.13  -0.11    -0.10   0.05  -0.15     0.01  -0.01   0.02
     5   1     0.18   0.20  -0.05    -0.03   0.08  -0.11     0.01  -0.01   0.02
     6   1     0.33   0.20   0.06     0.20   0.13   0.03    -0.03  -0.02   0.00
     7   6    -0.12  -0.02  -0.05     0.01  -0.13  -0.05     0.00   0.02   0.01
     8   1    -0.18   0.29  -0.10     0.08  -0.11  -0.17    -0.01   0.02   0.02
     9   1    -0.22  -0.16  -0.11     0.01  -0.40  -0.13     0.00   0.06   0.02
    10   1    -0.27  -0.15  -0.16     0.10   0.08  -0.17    -0.02  -0.01   0.02
    11   6    -0.07  -0.06  -0.02    -0.02   0.15  -0.01     0.00  -0.02   0.00
    12   8    -0.07   0.01   0.06    -0.03  -0.02  -0.09     0.00   0.00   0.01
    13   7     0.09  -0.04  -0.06     0.01   0.02   0.12     0.00   0.00  -0.01
    14   1     0.12   0.05   0.03     0.03  -0.20  -0.07     0.00   0.02   0.01
    15   1     0.11   0.01  -0.16    -0.07  -0.09   0.36     0.00   0.01  -0.04
    16  29    -0.03   0.01   0.02     0.01  -0.01   0.00     0.00   0.00   0.00
    17   1     0.05   0.03   0.03    -0.03  -0.01   0.03    -0.12  -0.02   0.18
    18   1    -0.20   0.02  -0.03     0.05   0.00  -0.03     0.19   0.01  -0.18
    19   1    -0.06   0.07   0.01    -0.01   0.05   0.00    -0.12   0.35   0.03
    20   6    -0.07   0.00   0.01     0.01   0.03   0.00     0.00   0.15   0.00
    21   6     0.03   0.02   0.03    -0.02   0.00   0.02    -0.07  -0.02   0.17
    22   1    -0.02   0.00   0.00    -0.03  -0.06   0.00    -0.21  -0.38  -0.01
    23   6    -0.01   0.04   0.00    -0.01  -0.03   0.00    -0.04  -0.17  -0.02
    24   1    -0.06   0.03  -0.02     0.03  -0.01  -0.03     0.13  -0.03  -0.17
    25   8     0.00  -0.01  -0.01     0.00   0.01   0.00     0.00   0.02   0.03
    26   6     0.04  -0.01   0.01    -0.01   0.01   0.00     0.00   0.03  -0.05
    27   1    -0.07  -0.15   0.03     0.01   0.07  -0.02     0.01   0.32  -0.16
    28   7     0.01   0.01   0.00     0.00   0.00   0.00    -0.01   0.04   0.01
    29   6     0.03  -0.02  -0.02     0.00   0.01  -0.01     0.02   0.04  -0.09
    30   8     0.03  -0.04  -0.04     0.01  -0.01   0.00     0.07  -0.07  -0.04
    31   1    -0.03  -0.02  -0.02     0.02  -0.01   0.03     0.05  -0.13   0.21
    32   1    -0.01   0.10   0.00    -0.01  -0.06  -0.03    -0.04  -0.27  -0.20
    33  17     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.10  -0.03   0.12    -0.12  -0.07   0.15     0.02   0.01  -0.02
    35   1    -0.04  -0.10   0.10     0.14   0.09  -0.03    -0.02  -0.02   0.01
    36   8     0.02   0.04  -0.08     0.03   0.01  -0.11     0.00   0.00   0.01
    37   1     0.13   0.20   0.02     0.14  -0.38  -0.13    -0.01   0.06   0.02
    38   1     0.07  -0.01   0.00     0.01   0.00  -0.01     0.14  -0.04  -0.11
    39   1    -0.02  -0.01   0.01     0.00   0.02   0.02    -0.02   0.12   0.09
    40   1     0.01   0.01   0.00     0.02  -0.01   0.01     0.06  -0.04   0.06
                     31                     32                     33
                      A                      A                      A
 Frequencies --    538.8177               553.3451               563.5993
 Red. masses --      3.4407                 3.2224                 3.7478
 Frc consts  --      0.5886                 0.5813                 0.7014
 IR Inten    --     31.7853                17.4530                43.3956
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.11   0.07     0.01  -0.02   0.04    -0.03   0.02  -0.09
     2   6     0.05   0.00  -0.04    -0.01   0.01  -0.02     0.07  -0.04   0.03
     3   6     0.03   0.01   0.03    -0.04  -0.01  -0.01     0.12   0.02   0.04
     4   1     0.05   0.00   0.05    -0.02  -0.01   0.01     0.08   0.03   0.01
     5   1     0.05  -0.01   0.08    -0.03  -0.02   0.02     0.12   0.05   0.00
     6   1    -0.04   0.00   0.02    -0.09  -0.01  -0.02     0.19   0.03   0.05
     7   6    -0.01   0.04   0.01     0.00   0.02   0.01    -0.01  -0.05  -0.01
     8   1    -0.05   0.09   0.05     0.01  -0.02   0.02    -0.04   0.08  -0.02
     9   1    -0.04   0.14   0.04     0.01   0.07   0.02    -0.04  -0.10  -0.03
    10   1    -0.08  -0.09   0.06     0.01   0.02   0.03    -0.08  -0.11  -0.06
    11   6    -0.02  -0.13  -0.06    -0.01  -0.04  -0.01     0.02   0.05   0.00
    12   8    -0.03   0.07  -0.13    -0.02   0.02  -0.03     0.03  -0.03   0.05
    13   7    -0.14   0.07   0.26     0.04   0.00   0.05    -0.19   0.06  -0.02
    14   1    -0.19   0.08   0.24     0.10  -0.08   0.01    -0.29   0.12  -0.01
    15   1    -0.29   0.11   0.20     0.00  -0.03   0.11    -0.27   0.09  -0.07
    16  29     0.02  -0.01  -0.02     0.01  -0.01  -0.01    -0.01   0.01  -0.01
    17   1    -0.01  -0.03   0.00    -0.04   0.10  -0.04    -0.12   0.01  -0.01
    18   1     0.03  -0.03  -0.01    -0.07   0.11   0.07    -0.02   0.00  -0.01
    19   1     0.03  -0.03  -0.01    -0.05   0.04   0.04     0.01   0.03   0.00
    20   6     0.01  -0.02  -0.01    -0.04   0.08   0.04    -0.05   0.02   0.02
    21   6    -0.01  -0.01   0.00    -0.05   0.06  -0.04    -0.08   0.01  -0.02
    22   1    -0.03  -0.01   0.01     0.17   0.09  -0.04     0.01  -0.02   0.00
    23   6    -0.02  -0.02   0.01     0.07   0.04  -0.03    -0.01  -0.04   0.01
    24   1    -0.04  -0.03   0.01     0.21   0.08  -0.02     0.05  -0.02   0.01
    25   8     0.02  -0.01  -0.02    -0.03   0.12   0.09    -0.01   0.08   0.05
    26   6     0.00   0.03   0.00    -0.04  -0.14   0.02    -0.02  -0.04  -0.04
    27   1     0.01   0.01   0.01    -0.05   0.06   0.04    -0.05   0.05   0.07
    28   7     0.06   0.02  -0.02    -0.14  -0.18   0.04     0.22  -0.19  -0.08
    29   6    -0.02   0.00   0.02     0.12   0.03   0.00     0.02   0.05   0.01
    30   8    -0.03   0.01   0.02     0.11   0.01  -0.07     0.03   0.09   0.04
    31   1     0.06   0.05  -0.03    -0.28   0.00  -0.01    -0.07  -0.01   0.09
    32   1    -0.02   0.01   0.00     0.05  -0.16   0.06    -0.02  -0.12   0.03
    33  17     0.00  -0.01   0.00     0.00   0.01   0.00     0.00  -0.01   0.00
    34   1     0.04   0.04  -0.04    -0.04   0.04  -0.02     0.14  -0.09   0.03
    35   1    -0.04  -0.12   0.23     0.00  -0.03   0.11     0.00   0.02  -0.20
    36   8     0.04   0.02  -0.11     0.02   0.01  -0.04    -0.05  -0.01   0.05
    37   1     0.19   0.58   0.10     0.09   0.20   0.04    -0.19  -0.24  -0.08
    38   1    -0.01   0.06   0.01    -0.13  -0.22   0.01    -0.08  -0.08  -0.04
    39   1     0.05   0.08   0.05    -0.08  -0.40  -0.20     0.34  -0.21  -0.20
    40   1     0.16  -0.02   0.01    -0.43   0.01  -0.09     0.17  -0.05  -0.16
                     34                     35                     36
                      A                      A                      A
 Frequencies --    572.8256               596.9443               600.1658
 Red. masses --      3.6527                 1.8385                 2.5001
 Frc consts  --      0.7062                 0.3860                 0.5306
 IR Inten    --     26.2908                50.7731                63.4131
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.01   0.08    -0.03  -0.01   0.00    -0.10  -0.02   0.02
     2   6    -0.06   0.04  -0.03    -0.02   0.01   0.04    -0.12   0.05   0.17
     3   6    -0.12  -0.02  -0.04     0.01   0.00   0.00     0.00  -0.01   0.00
     4   1    -0.10  -0.02  -0.01     0.03  -0.01  -0.02     0.09  -0.04  -0.11
     5   1    -0.11  -0.04   0.00    -0.03  -0.02  -0.05    -0.18  -0.10  -0.22
     6   1    -0.20  -0.03  -0.06     0.07   0.01   0.01     0.25   0.01   0.02
     7   6     0.01   0.04   0.01     0.00   0.00   0.00     0.00   0.02   0.01
     8   1     0.04  -0.08   0.02     0.01   0.00  -0.02     0.07  -0.01  -0.08
     9   1     0.04   0.10   0.03     0.00  -0.05  -0.02     0.02  -0.21  -0.06
    10   1     0.07   0.10   0.05     0.02   0.04  -0.02     0.11   0.23  -0.09
    11   6    -0.03  -0.05   0.00     0.02  -0.01   0.00     0.08  -0.05   0.01
    12   8    -0.03   0.02  -0.03     0.02   0.01  -0.04     0.08   0.03  -0.13
    13   7     0.22  -0.05  -0.01    -0.04  -0.01  -0.01    -0.05  -0.05  -0.09
    14   1     0.38  -0.21  -0.07    -0.07   0.07   0.05    -0.07   0.20   0.12
    15   1     0.24  -0.12   0.14     0.02   0.03  -0.09     0.15   0.05  -0.33
    16  29    -0.06   0.01   0.02     0.01   0.00  -0.01     0.00   0.01   0.00
    17   1    -0.06  -0.02   0.02     0.12   0.02   0.05    -0.05  -0.01  -0.02
    18   1    -0.02  -0.03  -0.05    -0.09  -0.01  -0.04     0.03   0.00   0.01
    19   1     0.01   0.03  -0.01    -0.08   0.07   0.01     0.03  -0.02   0.00
    20   6    -0.03  -0.01   0.00     0.01  -0.02  -0.01    -0.01   0.01   0.00
    21   6    -0.02  -0.01   0.01     0.11   0.00   0.06    -0.04   0.00  -0.02
    22   1    -0.06  -0.06   0.02    -0.04   0.00  -0.01     0.01   0.00   0.00
    23   6    -0.03  -0.04   0.01     0.03   0.05  -0.02    -0.01  -0.02   0.01
    24   1    -0.04  -0.04   0.00    -0.03   0.04  -0.03     0.01  -0.01   0.01
    25   8    -0.02   0.02   0.02    -0.05   0.00  -0.01     0.02   0.00   0.01
    26   6     0.01   0.00  -0.05     0.03  -0.05  -0.04    -0.01   0.01   0.01
    27   1    -0.03  -0.02   0.03     0.01  -0.17  -0.10    -0.01   0.06   0.04
    28   7     0.24  -0.11  -0.09    -0.06  -0.04   0.01     0.03   0.00   0.00
    29   6    -0.04   0.03  -0.01    -0.07   0.04  -0.10     0.03  -0.01   0.03
    30   8    -0.02   0.09   0.07    -0.01   0.07   0.08     0.01  -0.02  -0.02
    31   1     0.06  -0.09   0.18     0.27  -0.40   0.64    -0.09   0.13  -0.19
    32   1    -0.03  -0.01  -0.02     0.05   0.15  -0.08    -0.02  -0.06   0.03
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.13   0.07  -0.03    -0.01   0.01   0.04    -0.10   0.05   0.18
    35   1     0.02  -0.01   0.19    -0.04   0.00  -0.01    -0.17   0.01   0.00
    36   8     0.04   0.00  -0.05     0.01  -0.01   0.01     0.05  -0.04   0.07
    37   1     0.14   0.22   0.07     0.00   0.09   0.03     0.02   0.44   0.15
    38   1     0.02  -0.02  -0.06     0.18  -0.18  -0.12    -0.06   0.05   0.03
    39   1     0.31  -0.04  -0.09    -0.08  -0.08  -0.02     0.07   0.00  -0.03
    40   1     0.31  -0.07  -0.11    -0.16  -0.04   0.01     0.02   0.03  -0.02
                     37                     38                     39
                      A                      A                      A
 Frequencies --    640.0057               666.3538               699.6847
 Red. masses --      1.3979                 1.6093                 1.7771
 Frc consts  --      0.3374                 0.4210                 0.5126
 IR Inten    --     59.2824                51.8774               143.4507
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.08   0.03     0.00  -0.01   0.01    -0.05  -0.07   0.00
     2   6     0.00   0.01  -0.01     0.00   0.00   0.00    -0.02   0.01   0.03
     3   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
     4   1     0.01  -0.01   0.01     0.00   0.00   0.00     0.05  -0.01  -0.01
     5   1    -0.01  -0.02   0.01     0.00   0.00   0.00    -0.04  -0.03  -0.05
     6   1    -0.04  -0.01  -0.01     0.00   0.00   0.00     0.07   0.00   0.01
     7   6     0.00   0.03   0.00     0.00   0.00   0.00     0.00   0.02   0.01
     8   1    -0.01   0.03   0.02     0.00   0.00   0.00     0.00   0.05  -0.01
     9   1    -0.01   0.09   0.02     0.00   0.01   0.00     0.00  -0.01   0.00
    10   1    -0.02  -0.01   0.03     0.00   0.00   0.00     0.00   0.03  -0.01
    11   6    -0.01  -0.01   0.02     0.00  -0.01   0.00     0.01  -0.11   0.01
    12   8    -0.02   0.04  -0.06     0.00   0.01   0.00     0.01   0.05  -0.03
    13   7    -0.01  -0.08   0.03     0.00   0.01  -0.01     0.00   0.14  -0.08
    14   1    -0.11   0.23   0.25     0.04  -0.03  -0.02     0.37  -0.35  -0.35
    15   1     0.21   0.05  -0.27    -0.02   0.00   0.02    -0.48   0.00   0.30
    16  29     0.00   0.01   0.00    -0.01   0.00   0.00     0.00  -0.01   0.00
    17   1    -0.01   0.00   0.00    -0.01  -0.01  -0.05     0.00   0.00   0.01
    18   1     0.00   0.00   0.00     0.05  -0.01   0.02     0.00  -0.01  -0.01
    19   1     0.00   0.00   0.00     0.08  -0.08  -0.02    -0.01   0.01   0.00
    20   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
    21   6     0.00   0.00   0.00    -0.05   0.00  -0.04     0.01   0.00   0.01
    22   1     0.00   0.00   0.00     0.05   0.04   0.00    -0.02  -0.01   0.00
    23   6     0.00   0.00   0.00    -0.01  -0.01   0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00  -0.02   0.03    -0.01   0.00  -0.01
    25   8     0.00   0.00   0.00     0.02   0.04  -0.07     0.00  -0.01   0.01
    26   6     0.00  -0.01   0.00    -0.02   0.04   0.09     0.00   0.01  -0.02
    27   1     0.00   0.00   0.00     0.00   0.07   0.08     0.00  -0.02  -0.02
    28   7     0.01  -0.01   0.00     0.05   0.02   0.08    -0.01   0.01   0.01
    29   6     0.01   0.00   0.00     0.00   0.01   0.04    -0.02   0.00  -0.02
    30   8     0.00   0.00   0.00    -0.02  -0.09  -0.07     0.00   0.01   0.01
    31   1    -0.02   0.01  -0.02     0.46  -0.19   0.52    -0.06   0.04  -0.10
    32   1     0.00  -0.01   0.00    -0.02  -0.06   0.06     0.01   0.02  -0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.02   0.05  -0.01     0.00   0.00   0.00     0.00   0.01   0.03
    35   1    -0.05  -0.07   0.02     0.00  -0.01   0.02    -0.07  -0.08   0.14
    36   8     0.04   0.07   0.01     0.01   0.01   0.00     0.04   0.05   0.05
    37   1     0.12  -0.82  -0.13     0.02  -0.06   0.00     0.06  -0.40  -0.02
    38   1     0.00  -0.01   0.00    -0.10   0.04   0.11     0.02  -0.01  -0.03
    39   1     0.00   0.00   0.00     0.28  -0.20  -0.28     0.03   0.00  -0.02
    40   1     0.01  -0.01   0.00    -0.27   0.30  -0.09    -0.05   0.01   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --    708.9769               763.4840               773.2984
 Red. masses --      1.5704                 3.5081                 3.9388
 Frc consts  --      0.4651                 1.2048                 1.3877
 IR Inten    --    163.0944               101.5852               102.9985
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01  -0.01    -0.04   0.04   0.03     0.01   0.00   0.00
     2   6    -0.01   0.00   0.01     0.07  -0.02  -0.10     0.00   0.00   0.01
     3   6     0.00   0.00   0.00     0.06   0.01   0.01    -0.01   0.00   0.00
     4   1     0.01   0.00  -0.01     0.01   0.03   0.09     0.00   0.00  -0.01
     5   1    -0.02  -0.01  -0.02     0.17   0.05   0.18    -0.01   0.00  -0.01
     6   1     0.02   0.00   0.00    -0.14   0.00  -0.01     0.01   0.00   0.00
     7   6     0.00   0.01   0.00     0.00  -0.06  -0.02     0.00   0.01   0.00
     8   1     0.00   0.01   0.00    -0.05  -0.04   0.06     0.00   0.00   0.00
     9   1     0.00  -0.01   0.00    -0.02   0.13   0.03     0.00  -0.01   0.00
    10   1     0.00   0.02  -0.01    -0.07  -0.23   0.07     0.01   0.02   0.00
    11   6     0.01  -0.02   0.00    -0.09   0.14   0.22     0.01   0.00  -0.01
    12   8     0.01   0.01   0.00    -0.15  -0.02  -0.15     0.01   0.00   0.01
    13   7     0.00   0.01  -0.01    -0.04   0.02  -0.10     0.01  -0.01   0.00
    14   1     0.04  -0.04  -0.04     0.05  -0.04  -0.11    -0.01   0.02   0.02
    15   1    -0.06   0.00   0.03    -0.04  -0.01  -0.05     0.02   0.00  -0.02
    16  29     0.00   0.00   0.01     0.00   0.00   0.01     0.00   0.01   0.01
    17   1     0.02   0.00  -0.03     0.00   0.00   0.00     0.06  -0.01   0.05
    18   1     0.00   0.03   0.04     0.00   0.00   0.00     0.01  -0.08  -0.07
    19   1     0.03  -0.02  -0.01     0.00   0.00   0.00    -0.01   0.00  -0.02
    20   6    -0.01   0.02   0.00     0.00   0.00   0.00     0.04  -0.07  -0.03
    21   6    -0.02   0.00  -0.02     0.00   0.00   0.00     0.05  -0.01   0.05
    22   1     0.05   0.04  -0.01     0.00   0.00   0.00    -0.03   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.05  -0.01
    24   1     0.04   0.01   0.01     0.00   0.00   0.00    -0.01   0.06  -0.05
    25   8    -0.01   0.06  -0.04     0.01   0.01   0.00     0.16   0.11   0.06
    26   6    -0.01  -0.03   0.07     0.00   0.00   0.00    -0.08   0.01   0.02
    27   1    -0.01   0.04   0.03     0.00  -0.01   0.00     0.04  -0.12  -0.08
    28   7    -0.05  -0.04  -0.11     0.00  -0.01  -0.01    -0.03  -0.13  -0.05
    29   6     0.05  -0.03   0.09     0.00   0.01   0.00    -0.19   0.23  -0.05
    30   8    -0.01   0.00  -0.05     0.00  -0.01   0.00    -0.07  -0.22   0.00
    31   1     0.23  -0.16   0.37     0.02   0.03   0.00     0.37   0.64  -0.22
    32   1     0.00  -0.05   0.04     0.00   0.01   0.00     0.05   0.14  -0.07
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.01     0.02   0.02  -0.10     0.00   0.00   0.01
    35   1    -0.01  -0.01   0.01     0.00   0.05  -0.13     0.00   0.00   0.00
    36   8     0.00   0.01   0.01     0.15  -0.08   0.09    -0.01   0.00  -0.01
    37   1    -0.01  -0.05  -0.01     0.60   0.18   0.42    -0.03   0.00  -0.02
    38   1    -0.07   0.10   0.13     0.00   0.00   0.00     0.05  -0.16  -0.08
    39   1    -0.39   0.19   0.34    -0.03   0.01   0.03    -0.10  -0.07   0.06
    40   1     0.55  -0.27   0.04     0.04  -0.03   0.00     0.18  -0.14  -0.04
                     43                     44                     45
                      A                      A                      A
 Frequencies --    854.0687               882.4897               920.2134
 Red. masses --      3.0928                 2.3658                 2.7665
 Frc consts  --      1.3292                 1.0855                 1.3802
 IR Inten    --      6.7680                 2.2587                10.3451
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.22  -0.03     0.00   0.00   0.00     0.02   0.01  -0.01
     2   6     0.01  -0.08   0.08     0.00   0.00   0.00     0.01  -0.01   0.01
     3   6    -0.10  -0.04  -0.03     0.00   0.00   0.00    -0.01  -0.01   0.00
     4   1    -0.14  -0.04  -0.17     0.00   0.00   0.00    -0.03   0.00  -0.02
     5   1    -0.15  -0.03  -0.16     0.00   0.00   0.00     0.00   0.01  -0.01
     6   1     0.08   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.07   0.20   0.01     0.00   0.00   0.00     0.00   0.01   0.00
     8   1     0.03   0.45  -0.03     0.00   0.00   0.00     0.01   0.04  -0.01
     9   1    -0.04   0.18  -0.02     0.00   0.00   0.00     0.00  -0.02  -0.01
    10   1    -0.04   0.08  -0.04     0.00   0.00   0.00     0.00   0.02  -0.02
    11   6     0.00   0.23   0.04     0.00   0.00   0.00     0.00  -0.01   0.00
    12   8     0.00  -0.06   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    13   7     0.02   0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.17   0.00   0.06     0.00   0.00   0.01    -0.03   0.00  -0.01
    15   1    -0.35   0.11  -0.06     0.01   0.00   0.00     0.00   0.00   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.30   0.02   0.17     0.13   0.05  -0.12
    18   1     0.00   0.00   0.00    -0.01  -0.15  -0.21    -0.25   0.35   0.25
    19   1     0.00   0.00   0.00    -0.17   0.22   0.07    -0.13   0.07   0.09
    20   6     0.00   0.00   0.00     0.05  -0.07   0.01    -0.03   0.18   0.06
    21   6     0.00   0.00   0.00     0.03  -0.01   0.09     0.13  -0.01  -0.12
    22   1     0.00   0.00   0.00    -0.18  -0.17   0.03    -0.03   0.06   0.04
    23   6     0.00   0.00   0.00     0.05   0.07   0.01    -0.05  -0.16   0.02
    24   1     0.00   0.00   0.00    -0.02   0.13  -0.15    -0.24  -0.36   0.25
    25   8     0.00   0.00   0.00     0.00   0.05  -0.03     0.02   0.06   0.00
    26   6     0.00   0.00   0.00    -0.08   0.04  -0.18     0.11  -0.03  -0.14
    27   1     0.00   0.00   0.00     0.06  -0.21  -0.25    -0.03  -0.08   0.02
    28   7     0.00   0.00   0.00    -0.01  -0.04   0.02    -0.01  -0.01   0.01
    29   6     0.00   0.00   0.00     0.08  -0.08   0.18    -0.02  -0.01   0.11
    30   8     0.00   0.00   0.00    -0.04   0.00  -0.04    -0.09  -0.03   0.01
    31   1    -0.01  -0.01   0.00     0.09   0.05   0.06     0.22   0.23   0.02
    32   1     0.00   0.00   0.00     0.09   0.24  -0.22    -0.05   0.01   0.10
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.02   0.00   0.10     0.00   0.00   0.00     0.02  -0.03   0.00
    35   1     0.31  -0.29  -0.29     0.00   0.00   0.00     0.02   0.01   0.00
    36   8    -0.01  -0.05  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.02   0.10   0.00     0.00   0.00   0.00     0.02   0.00   0.01
    38   1     0.00   0.00   0.00    -0.27   0.18  -0.07     0.08  -0.04  -0.14
    39   1     0.01   0.00  -0.01     0.25   0.10  -0.03    -0.04   0.01   0.04
    40   1     0.00   0.01   0.00    -0.24  -0.17   0.08    -0.30  -0.17   0.09
                     46                     47                     48
                      A                      A                      A
 Frequencies --    923.0879               971.6476               973.8214
 Red. masses --      2.4833                 1.1831                 1.1421
 Frc consts  --      1.2467                 0.6581                 0.6381
 IR Inten    --      3.2638                 1.6159                 3.0133
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.15  -0.11   0.10     0.03   0.01  -0.03     0.00   0.00   0.00
     2   6    -0.06   0.07  -0.06    -0.03  -0.01  -0.01     0.00   0.00   0.00
     3   6     0.10   0.06   0.04    -0.01  -0.04   0.06     0.00   0.00   0.00
     4   1     0.28   0.03   0.18    -0.21  -0.01  -0.30     0.00   0.00   0.00
     5   1     0.05  -0.05   0.09    -0.03   0.11  -0.18     0.00   0.00   0.00
     6   1    -0.02  -0.04   0.01     0.42   0.19   0.15     0.00   0.00   0.00
     7   6    -0.04  -0.10  -0.05    -0.03   0.01  -0.07     0.00   0.00   0.00
     8   1    -0.10  -0.32   0.14    -0.06  -0.39   0.17     0.00   0.00   0.00
     9   1     0.03   0.25   0.07     0.17   0.40   0.08     0.00   0.00   0.00
    10   1    -0.03  -0.24   0.16     0.09   0.01   0.18     0.00   0.00   0.00
    11   6     0.06   0.16  -0.01    -0.01  -0.02   0.00     0.00   0.00   0.00
    12   8     0.09  -0.03   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    13   7     0.02   0.01   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    14   1     0.40  -0.07   0.10    -0.07   0.00  -0.02     0.00   0.00   0.00
    15   1    -0.03   0.04  -0.05     0.01  -0.01   0.03     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02   0.00  -0.01     0.00   0.00   0.00     0.03   0.42   0.02
    18   1    -0.02   0.03   0.02     0.00   0.00   0.00     0.10  -0.25  -0.32
    19   1    -0.01   0.00   0.01     0.00   0.00   0.00    -0.14   0.41   0.10
    20   6     0.00   0.02   0.01     0.00   0.00   0.00     0.01  -0.04   0.07
    21   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.00  -0.02   0.00
    22   1     0.00   0.01   0.00     0.00   0.00   0.00     0.19   0.41  -0.07
    23   6     0.00  -0.01   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.07
    24   1    -0.02  -0.03   0.02     0.00   0.00   0.00    -0.09  -0.24   0.28
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01   0.00  -0.01     0.00   0.00   0.00    -0.02  -0.01   0.01
    27   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.02   0.06  -0.20
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    29   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    30   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    31   1     0.02   0.02   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    32   1     0.00   0.00   0.01     0.00   0.00   0.00    -0.03   0.00   0.21
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.20   0.34  -0.02     0.25   0.26   0.11     0.00   0.00   0.00
    35   1    -0.13  -0.11   0.07     0.08  -0.01  -0.04     0.00   0.00   0.00
    36   8    -0.04  -0.02  -0.05     0.01   0.00   0.01     0.00   0.00   0.00
    37   1    -0.24   0.06  -0.16     0.04  -0.01   0.03     0.00   0.00   0.00
    38   1     0.01   0.00  -0.01     0.00   0.00   0.00    -0.02   0.00   0.02
    39   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.02   0.02  -0.01
    40   1    -0.02  -0.01   0.01     0.00   0.00   0.00     0.04   0.02  -0.01
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1005.5704              1007.3924              1012.8745
 Red. masses --      1.5199                 1.4655                 2.0550
 Frc consts  --      0.9055                 0.8763                 1.2421
 IR Inten    --      6.1314                 2.3444                 5.6110
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.02  -0.01   0.04    -0.09   0.08   0.14
     2   6     0.00   0.00   0.00    -0.05  -0.08  -0.02     0.11  -0.06   0.04
     3   6     0.00   0.00   0.00     0.11  -0.06   0.00    -0.07  -0.10  -0.05
     4   1     0.01   0.00   0.00    -0.31   0.03  -0.01    -0.44  -0.03  -0.24
     5   1    -0.01   0.00   0.00     0.46   0.22   0.34     0.13   0.14   0.04
     6   1     0.00   0.00   0.00    -0.15   0.14   0.03    -0.04   0.12   0.01
     7   6     0.00   0.00   0.00    -0.06   0.10   0.01     0.09   0.00  -0.02
     8   1     0.00  -0.01   0.00     0.08  -0.20  -0.06    -0.05   0.31   0.06
     9   1     0.00   0.00   0.00     0.15  -0.05  -0.01    -0.10   0.20   0.02
    10   1     0.00   0.01   0.00     0.19   0.49  -0.04    -0.15  -0.39   0.05
    11   6     0.00   0.00   0.00     0.01   0.01   0.00     0.03   0.00  -0.02
    12   8     0.00   0.00   0.00     0.02   0.00   0.00     0.05   0.00  -0.01
    13   7     0.00   0.00   0.00    -0.02   0.00  -0.02    -0.07   0.00  -0.06
    14   1    -0.01   0.00   0.00     0.07  -0.01   0.01     0.11  -0.06  -0.04
    15   1     0.00   0.00   0.00     0.01   0.00  -0.03     0.19  -0.05  -0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.03  -0.23  -0.03     0.00   0.00   0.00    -0.01  -0.04   0.00
    18   1     0.18  -0.06   0.00     0.00   0.00   0.00     0.05  -0.04  -0.02
    19   1     0.12   0.04  -0.01     0.00   0.00   0.00     0.03   0.00  -0.01
    20   6    -0.09   0.05   0.04     0.00   0.00   0.00    -0.02   0.00   0.00
    21   6     0.04  -0.09  -0.02     0.00   0.00   0.00    -0.02  -0.02   0.01
    22   1    -0.20   0.06   0.04     0.00   0.00   0.00     0.02   0.03  -0.01
    23   6     0.11  -0.01  -0.02     0.00   0.00   0.00     0.01   0.02  -0.01
    24   1    -0.33  -0.23   0.09     0.00   0.00   0.00     0.02   0.02  -0.01
    25   8    -0.01  -0.02   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    26   6    -0.05   0.06   0.02     0.00   0.00   0.00     0.03  -0.02  -0.01
    27   1    -0.10   0.40   0.21     0.00   0.01   0.00    -0.02   0.10   0.05
    28   7    -0.02  -0.04   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    29   6     0.00   0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.01
    30   8     0.02   0.01  -0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    31   1    -0.04  -0.05  -0.01     0.00   0.00   0.00     0.02   0.03   0.00
    32   1     0.17   0.56  -0.20     0.00   0.00   0.00     0.01   0.01   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.20  -0.17  -0.07     0.09   0.13   0.08
    35   1     0.00   0.00  -0.01    -0.03  -0.01   0.05    -0.22   0.11   0.27
    36   8     0.00   0.00   0.00    -0.01   0.00  -0.01    -0.01   0.01  -0.03
    37   1     0.00   0.00   0.00    -0.03   0.01  -0.03    -0.12   0.02  -0.09
    38   1    -0.11   0.10   0.05     0.00   0.00   0.00     0.07  -0.03  -0.03
    39   1     0.08  -0.01  -0.03     0.00   0.00   0.00    -0.03   0.01   0.01
    40   1     0.09   0.00  -0.02     0.00   0.00   0.00    -0.04  -0.02   0.01
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1014.9407              1100.4205              1107.2354
 Red. masses --      2.1727                 2.3832                 2.5318
 Frc consts  --      1.3187                 1.7003                 1.8287
 IR Inten    --      3.9088               104.9540                74.8541
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.02  -0.03     0.02   0.00   0.01     0.22  -0.03   0.16
     2   6    -0.02   0.01  -0.01     0.00   0.00   0.00    -0.05  -0.01   0.06
     3   6     0.01   0.02   0.01     0.00   0.00   0.00     0.01   0.05  -0.02
     4   1     0.09   0.00   0.05     0.01   0.00   0.01     0.16   0.03   0.18
     5   1    -0.03  -0.03  -0.01    -0.01  -0.01   0.00    -0.04  -0.08   0.07
     6   1     0.01  -0.03   0.00    -0.01  -0.01   0.00    -0.17  -0.09  -0.07
     7   6    -0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.04
     8   1     0.01  -0.06  -0.01     0.00  -0.01   0.00    -0.05  -0.07   0.08
     9   1     0.02  -0.04   0.00     0.00   0.01   0.00     0.02   0.18   0.02
    10   1     0.03   0.07  -0.01     0.00   0.00   0.00     0.00  -0.07   0.09
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.03   0.00
    12   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    13   7     0.01   0.00   0.01    -0.01   0.00  -0.01    -0.14   0.00  -0.14
    14   1    -0.02   0.01   0.00    -0.02   0.00  -0.01    -0.24  -0.04  -0.22
    15   1    -0.04   0.01   0.01     0.00   0.00  -0.01     0.07  -0.07  -0.05
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.07  -0.16   0.01     0.29   0.18   0.00    -0.02  -0.01   0.00
    18   1     0.25  -0.21  -0.12     0.19  -0.12  -0.02    -0.01   0.01   0.00
    19   1     0.16   0.01  -0.05     0.21  -0.17  -0.12    -0.02   0.01   0.01
    20   6    -0.09  -0.03   0.02    -0.05  -0.06  -0.06     0.00   0.00   0.00
    21   6    -0.11  -0.08   0.03     0.02   0.09   0.05     0.00  -0.01   0.00
    22   1     0.11   0.14  -0.07     0.10   0.05  -0.02    -0.01   0.00   0.00
    23   6     0.03   0.11  -0.05    -0.06  -0.03   0.00     0.00   0.00   0.00
    24   1     0.12   0.15  -0.07     0.07  -0.02   0.07     0.00   0.00   0.00
    25   8     0.01   0.04   0.01    -0.02  -0.03  -0.01     0.00   0.00   0.00
    26   6     0.16  -0.10  -0.07     0.09   0.21  -0.03    -0.01  -0.01   0.00
    27   1    -0.10   0.46   0.21    -0.05   0.22   0.18     0.00  -0.02  -0.01
    28   7     0.03   0.06  -0.01    -0.10  -0.16   0.02     0.01   0.01   0.00
    29   6    -0.01  -0.02   0.07     0.01  -0.01   0.02     0.00   0.00   0.00
    30   8    -0.06  -0.01   0.02     0.01   0.01   0.00     0.00   0.00   0.00
    31   1     0.13   0.15   0.01     0.01   0.00  -0.02     0.00   0.00   0.00
    32   1     0.01  -0.01   0.00    -0.10  -0.21   0.16     0.01   0.01  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.02  -0.02  -0.02    -0.02   0.02   0.00    -0.32   0.26   0.08
    35   1     0.05  -0.03  -0.05     0.03  -0.01   0.01     0.58  -0.17   0.15
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.01  -0.04
    37   1     0.02   0.00   0.02     0.01   0.00   0.00     0.07   0.00   0.02
    38   1     0.39  -0.18  -0.16     0.36   0.36  -0.04    -0.03  -0.02   0.01
    39   1    -0.13   0.01   0.06     0.27   0.05  -0.04    -0.02   0.00   0.01
    40   1    -0.23  -0.09   0.07    -0.07  -0.29   0.08     0.01   0.02  -0.01
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1154.2518              1161.9376              1166.0151
 Red. masses --      2.0730                 1.6914                 1.4522
 Frc consts  --      1.6273                 1.3454                 1.1632
 IR Inten    --     13.9372                37.6061               206.8095
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.11  -0.06   0.06     0.00   0.00   0.00     0.00   0.00   0.05
     2   6     0.16   0.13   0.01     0.00   0.00   0.01     0.02  -0.05  -0.11
     3   6    -0.07  -0.03  -0.05     0.00   0.00   0.00    -0.03   0.04   0.07
     4   1    -0.16  -0.02  -0.11    -0.01   0.00   0.00     0.19  -0.02  -0.07
     5   1    -0.05   0.02  -0.07     0.01   0.00   0.01    -0.23  -0.06  -0.22
     6   1    -0.12   0.01  -0.05    -0.02   0.00   0.00     0.28  -0.05   0.07
     7   6    -0.11  -0.07   0.05     0.00   0.00   0.00    -0.02   0.03   0.03
     8   1     0.05  -0.33  -0.08     0.00   0.00   0.00     0.06   0.01  -0.09
     9   1     0.11  -0.33   0.00     0.00   0.01   0.00     0.02  -0.14  -0.02
    10   1     0.13   0.31  -0.03     0.00  -0.01   0.01     0.03   0.20  -0.10
    11   6     0.01   0.05   0.03     0.00   0.00   0.00     0.01   0.02   0.02
    12   8     0.01  -0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    13   7    -0.03  -0.01  -0.03     0.01   0.00   0.00    -0.10   0.01  -0.01
    14   1     0.10   0.03   0.06    -0.02   0.01   0.00     0.41  -0.18   0.02
    15   1    -0.34   0.09  -0.17    -0.03   0.00   0.00     0.50  -0.06  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00  -0.01   0.00    -0.31   0.28   0.01    -0.02   0.01   0.00
    18   1     0.00   0.00   0.00     0.08  -0.17  -0.16     0.00  -0.01  -0.01
    19   1     0.00   0.00   0.00     0.05   0.05  -0.03     0.00   0.01   0.00
    20   6     0.00   0.00   0.00     0.00  -0.08  -0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.05   0.15  -0.06     0.00   0.01   0.00
    22   1     0.00   0.00   0.00    -0.26  -0.22   0.11    -0.01  -0.01   0.01
    23   6     0.00   0.00   0.00     0.04  -0.06   0.07     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.18  -0.08  -0.04    -0.01   0.00   0.00
    25   8     0.00   0.00   0.00    -0.01  -0.02   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.12   0.04   0.01     0.01   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.12  -0.07     0.00   0.01   0.00
    28   7     0.00   0.00   0.00     0.02  -0.02   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.06   0.05   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.07   0.18  -0.14     0.00   0.01  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.34   0.17   0.06    -0.01   0.02   0.01     0.24  -0.29  -0.13
    35   1    -0.37   0.12   0.11    -0.01   0.00   0.00     0.07  -0.04   0.15
    36   8    -0.03   0.00  -0.03     0.00   0.00   0.00    -0.02   0.00  -0.02
    37   1     0.07  -0.01   0.02     0.00   0.00   0.00     0.02   0.00   0.00
    38   1     0.00   0.00   0.00    -0.20  -0.12   0.02    -0.02   0.00   0.01
    39   1     0.00   0.00   0.00    -0.51  -0.29   0.12    -0.03  -0.01   0.01
    40   1     0.01   0.00   0.00    -0.13   0.04  -0.03    -0.01   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1193.0843              1215.2839              1232.2710
 Red. masses --      2.3657                 1.2689                 1.3775
 Frc consts  --      1.9841                 1.1042                 1.2324
 IR Inten    --     93.0111               186.5549                83.0995
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.02  -0.07
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.02   0.10
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.06
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.02   0.10
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08  -0.02   0.11
     6   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.24  -0.03  -0.09
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.04
     8   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.08   0.07
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.11   0.01
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.06   0.08
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.05  -0.02
    12   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.07   0.01   0.05
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.66  -0.17   0.20
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.24   0.06  -0.15
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.37   0.35   0.05     0.02  -0.12  -0.01     0.01   0.00  -0.01
    18   1     0.19  -0.07   0.06    -0.07   0.04   0.00     0.01  -0.02  -0.01
    19   1     0.28  -0.31  -0.18    -0.07   0.04   0.04     0.00   0.02   0.00
    20   6    -0.06  -0.05  -0.10     0.02   0.01   0.01     0.00   0.00   0.01
    21   6     0.06   0.15   0.10    -0.02  -0.04   0.00     0.01   0.00  -0.01
    22   1    -0.07   0.01   0.04     0.05   0.06  -0.02     0.00  -0.03   0.00
    23   6     0.01  -0.07   0.01     0.00   0.01  -0.02     0.00   0.00   0.01
    24   1    -0.11  -0.17   0.11     0.03   0.02   0.00     0.01   0.02  -0.01
    25   8     0.04   0.06   0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    26   6    -0.15  -0.14  -0.01    -0.02   0.04   0.06     0.00   0.00   0.00
    27   1    -0.06   0.20   0.22     0.02  -0.02  -0.03     0.00   0.02   0.00
    28   7     0.06   0.08  -0.04     0.09  -0.01  -0.05     0.00   0.00   0.00
    29   6     0.01  -0.05   0.01    -0.02   0.03  -0.04     0.00   0.00   0.00
    30   8    -0.01  -0.01  -0.01     0.02   0.00   0.00     0.00   0.00   0.00
    31   1    -0.13  -0.11   0.01    -0.05  -0.07   0.00     0.00   0.00   0.00
    32   1     0.02   0.11   0.05    -0.01  -0.01   0.02     0.00  -0.02  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.08   0.12
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.05  -0.45
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    37   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.09  -0.01   0.06
    38   1    -0.02  -0.14  -0.04    -0.05   0.35   0.19    -0.01   0.00   0.01
    39   1     0.02   0.19   0.07    -0.26   0.06   0.24     0.01   0.01   0.00
    40   1    -0.29  -0.12   0.07    -0.68  -0.39   0.15     0.01   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1233.7737              1243.3092              1259.2172
 Red. masses --      1.7493                 1.8372                 1.7264
 Frc consts  --      1.5689                 1.6733                 1.6129
 IR Inten    --     14.1431               137.4015                22.7014
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.05   0.04   0.04     0.02  -0.06  -0.04
     2   6     0.00   0.00  -0.01    -0.09   0.04  -0.08    -0.06   0.15  -0.06
     3   6     0.00   0.00   0.00     0.02  -0.04   0.06     0.02  -0.08   0.02
     4   1     0.00   0.00  -0.01    -0.08  -0.02  -0.11    -0.26  -0.02  -0.15
     5   1    -0.01   0.00  -0.01     0.06   0.10  -0.04     0.19   0.18   0.02
     6   1     0.02   0.00   0.01     0.22   0.13   0.12     0.07   0.20   0.10
     7   6     0.00   0.00   0.00     0.05  -0.02   0.03     0.03  -0.05   0.09
     8   1     0.00   0.01  -0.01     0.01   0.23  -0.02     0.06   0.18  -0.08
     9   1     0.00  -0.01   0.00    -0.13  -0.08  -0.02    -0.19  -0.36  -0.04
    10   1     0.00   0.00  -0.01    -0.09  -0.14  -0.07    -0.11  -0.07  -0.16
    11   6     0.00   0.00   0.00     0.03  -0.05   0.08    -0.01   0.02  -0.03
    12   8     0.00   0.00   0.00     0.07   0.00   0.00    -0.04   0.00   0.00
    13   7     0.01   0.00   0.00     0.01  -0.03  -0.01    -0.03   0.02   0.01
    14   1    -0.06   0.01  -0.02     0.19   0.05   0.14     0.05  -0.09  -0.06
    15   1    -0.02  -0.01   0.01    -0.35   0.10  -0.19     0.31  -0.06   0.07
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.26  -0.01  -0.16     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.17  -0.24  -0.19     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.03   0.33   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.07  -0.03   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.13  -0.01  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.01  -0.37   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.06   0.04   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.19   0.27  -0.19     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.03   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.02  -0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.06   0.31  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    28   7    -0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.01   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.02  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.09  -0.10   0.01    -0.01  -0.01   0.00     0.01   0.01   0.00
    32   1    -0.06  -0.29  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00  -0.01    -0.16  -0.02  -0.10    -0.07   0.42   0.00
    35   1     0.00  -0.01   0.04    -0.08   0.13  -0.32     0.32  -0.17  -0.01
    36   8     0.00   0.00   0.00    -0.12   0.02  -0.07     0.05  -0.01   0.03
    37   1    -0.01   0.00  -0.01     0.49  -0.06   0.28    -0.19   0.02  -0.11
    38   1    -0.24   0.08   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.11   0.09  -0.02    -0.01   0.00   0.00     0.00   0.00   0.00
    40   1    -0.01  -0.04   0.02    -0.01   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1273.1559              1281.7420              1284.0558
 Red. masses --      1.7422                 1.5837                 1.5884
 Frc consts  --      1.6639                 1.5329                 1.5430
 IR Inten    --     96.4622               103.4290                90.8318
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.09   0.05   0.07    -0.01  -0.01  -0.01
     2   6     0.00   0.00   0.00    -0.03  -0.03  -0.04     0.00   0.00   0.01
     3   6     0.00   0.00   0.00    -0.01   0.01   0.04     0.00   0.00  -0.01
     4   1     0.00   0.00   0.00     0.04  -0.01  -0.05    -0.01   0.00   0.01
     5   1     0.00   0.00   0.00    -0.05   0.01  -0.05     0.01   0.00   0.01
     6   1    -0.01   0.00   0.00     0.15   0.01   0.06    -0.02   0.00  -0.01
     7   6     0.00   0.00   0.00     0.02   0.00   0.00     0.00   0.00   0.00
     8   1     0.00  -0.01   0.00     0.00   0.09   0.00     0.00  -0.01   0.00
     9   1     0.00   0.00   0.00    -0.01   0.05   0.00     0.00  -0.01   0.00
    10   1     0.00   0.00   0.00     0.00  -0.03   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00    -0.02  -0.01  -0.05     0.00   0.00   0.01
    12   8     0.01   0.00   0.00    -0.08   0.01   0.00     0.01   0.00   0.00
    13   7     0.00   0.00   0.00    -0.01  -0.04  -0.01     0.00   0.01   0.00
    14   1    -0.02   0.00  -0.02     0.28   0.04   0.19    -0.03  -0.01  -0.03
    15   1     0.02  -0.01   0.02    -0.42   0.12  -0.26     0.07  -0.02   0.04
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.19  -0.12   0.03     0.00  -0.03   0.01    -0.08  -0.18   0.07
    18   1     0.07  -0.02   0.04     0.01   0.00   0.01     0.01   0.03   0.06
    19   1     0.08  -0.01  -0.03     0.01   0.00   0.00     0.03  -0.02  -0.02
    20   6    -0.03   0.00  -0.01     0.00   0.00   0.00    -0.01   0.00  -0.01
    21   6     0.10  -0.03   0.06     0.01  -0.01   0.01     0.05  -0.03   0.06
    22   1     0.14   0.05  -0.05     0.03   0.02  -0.01     0.12   0.13  -0.06
    23   6    -0.05   0.02  -0.02    -0.01   0.00  -0.01    -0.04   0.01  -0.04
    24   1     0.13   0.04   0.04     0.02   0.00   0.01     0.09  -0.01   0.07
    25   8    -0.10  -0.08   0.00     0.01   0.01   0.00     0.09   0.06  -0.02
    26   6    -0.07   0.05  -0.05     0.00   0.02  -0.01     0.01   0.09  -0.05
    27   1    -0.03   0.13   0.09     0.00   0.02   0.01    -0.01   0.05   0.05
    28   7     0.05   0.00   0.00     0.01   0.00   0.00     0.02  -0.02   0.03
    29   6     0.02   0.04   0.05     0.00  -0.01   0.00     0.00  -0.04  -0.01
    30   8     0.07   0.03  -0.03    -0.01   0.00   0.00    -0.07  -0.03   0.02
    31   1     0.40   0.40  -0.01    -0.04  -0.04   0.00    -0.46  -0.46  -0.02
    32   1    -0.07  -0.15   0.10    -0.01  -0.02   0.02    -0.05  -0.07   0.11
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.00   0.01    -0.22  -0.08  -0.09     0.03   0.02   0.01
    35   1     0.01  -0.01   0.01    -0.17   0.18  -0.14     0.03  -0.03   0.02
    36   8    -0.01   0.00   0.00     0.10  -0.01   0.03    -0.01   0.00   0.00
    37   1     0.04  -0.01   0.02    -0.50   0.08  -0.31     0.07  -0.01   0.04
    38   1    -0.33  -0.29  -0.12    -0.06  -0.04  -0.02    -0.28  -0.10  -0.06
    39   1    -0.38  -0.23   0.09    -0.08  -0.06   0.01    -0.39  -0.31   0.06
    40   1    -0.04   0.13  -0.07     0.01   0.04  -0.02     0.07   0.19  -0.09
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1343.6320              1349.0560              1399.1145
 Red. masses --      1.4037                 1.6172                 1.4057
 Frc consts  --      1.4931                 1.7341                 1.6212
 IR Inten    --     14.4756                 1.8876                 0.9870
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.13   0.07   0.08     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.09  -0.05  -0.04     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.03   0.02  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.09  -0.01  -0.02     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.03  -0.01   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.01  -0.07  -0.03     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.05   0.01   0.04     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.08  -0.06  -0.11     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.10  -0.17   0.01     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.02   0.15  -0.02     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.01  -0.07   0.03     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.03  -0.02  -0.01     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.04   0.08   0.06     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.20   0.01  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.35   0.02   0.16    -0.01   0.00   0.00     0.03   0.88   0.07
    18   1     0.08   0.03   0.09     0.00   0.00   0.00    -0.03   0.14   0.15
    19   1     0.06  -0.08  -0.06     0.00   0.00   0.00    -0.04  -0.08  -0.04
    20   6    -0.03   0.00  -0.04     0.00   0.00   0.00    -0.01   0.03  -0.05
    21   6     0.05   0.00   0.06     0.00   0.00   0.00    -0.01  -0.17   0.00
    22   1     0.04   0.05  -0.04     0.00   0.00   0.00     0.04  -0.08   0.03
    23   6    -0.02   0.01  -0.04     0.00   0.00   0.00     0.01   0.03   0.05
    24   1     0.03  -0.05   0.10     0.00   0.00   0.00     0.05   0.14  -0.12
    25   8    -0.01   0.01   0.02     0.00   0.00   0.00     0.00  -0.01  -0.01
    26   6     0.11  -0.07  -0.01     0.00   0.00   0.00     0.00   0.02  -0.01
    27   1    -0.03   0.02   0.12     0.00   0.00   0.00    -0.03   0.03   0.18
    28   7    -0.03   0.01   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    29   6    -0.03  -0.01  -0.07     0.00   0.00   0.00     0.00   0.02   0.01
    30   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.14   0.15   0.02     0.00   0.00   0.00    -0.04  -0.05  -0.01
    32   1    -0.04  -0.06   0.11     0.00   0.00   0.00     0.04   0.04  -0.16
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00  -0.01   0.00     0.12   0.38   0.07     0.00   0.00   0.00
    35   1    -0.01   0.00   0.00     0.58  -0.13  -0.50     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.01  -0.02     0.00   0.00   0.00
    37   1     0.00   0.00   0.00    -0.12   0.03  -0.09     0.00   0.00   0.00
    38   1    -0.65   0.32   0.32    -0.01   0.00   0.01    -0.05   0.02   0.00
    39   1     0.20   0.10  -0.08     0.00   0.00   0.00    -0.06  -0.05   0.02
    40   1     0.05  -0.07   0.04     0.00   0.00   0.00     0.01   0.03  -0.02
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1409.1929              1419.3729              1435.4997
 Red. masses --      1.3185                 1.5216                 1.4120
 Frc consts  --      1.5427                 1.8062                 1.7143
 IR Inten    --     12.9295                25.8358                48.3753
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02   0.01    -0.03  -0.02   0.03     0.05  -0.06   0.02
     2   6    -0.13  -0.01  -0.01     0.03   0.14   0.04    -0.03  -0.05  -0.01
     3   6     0.02   0.01  -0.06    -0.01  -0.04   0.00     0.01   0.02  -0.01
     4   1     0.06   0.02   0.20    -0.08  -0.02  -0.02     0.00   0.02   0.04
     5   1     0.13  -0.01   0.18     0.03   0.08  -0.05    -0.01  -0.08   0.08
     6   1    -0.04   0.04  -0.05    -0.01   0.11   0.04     0.04  -0.05  -0.02
     7   6     0.03   0.00   0.01     0.01   0.01  -0.06     0.01   0.01   0.02
     8   1    -0.02   0.10   0.04    -0.07  -0.20   0.15     0.02   0.03  -0.01
     9   1    -0.11   0.01   0.00     0.00  -0.04  -0.06    -0.04  -0.01   0.00
    10   1    -0.02  -0.01  -0.06    -0.03  -0.19   0.14    -0.02   0.02  -0.04
    11   6     0.01   0.00   0.05     0.02  -0.03   0.11     0.02  -0.04   0.12
    12   8     0.00   0.00  -0.01    -0.01   0.00  -0.01    -0.01   0.00  -0.01
    13   7     0.00  -0.03  -0.01     0.00   0.01  -0.01     0.01   0.06   0.00
    14   1     0.05   0.03   0.06    -0.07   0.02  -0.03    -0.22  -0.04  -0.20
    15   1    -0.18   0.03  -0.08     0.02  -0.02   0.04     0.32  -0.06   0.18
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.00   0.01
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.82  -0.01   0.16     0.01  -0.73  -0.17     0.04   0.22   0.07
    35   1     0.10  -0.04   0.23     0.27  -0.11  -0.19    -0.51   0.20  -0.49
    36   8     0.01   0.00  -0.02     0.00   0.01  -0.05     0.00   0.01  -0.05
    37   1    -0.14   0.02  -0.10    -0.27   0.05  -0.20    -0.26   0.05  -0.20
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.02   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1437.0627              1447.6599              1461.3175
 Red. masses --      1.2956                 1.3753                 1.2551
 Frc consts  --      1.5764                 1.6981                 1.5791
 IR Inten    --     13.0655                30.4592                13.7639
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
     5   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.01   0.01   0.01
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    11   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.02   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.02   0.00   0.01     0.01   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.60  -0.05  -0.13     0.55  -0.01  -0.13     0.01  -0.10  -0.01
    18   1    -0.06  -0.01  -0.08    -0.06  -0.02  -0.07    -0.16   0.13   0.24
    19   1    -0.12  -0.04   0.05    -0.05  -0.04   0.03    -0.19   0.33   0.03
    20   6     0.03   0.01   0.01     0.02   0.00   0.01     0.03  -0.07  -0.04
    21   6    -0.10  -0.01   0.04    -0.08   0.00   0.02     0.00   0.04   0.00
    22   1    -0.12   0.04   0.04    -0.07   0.01   0.03     0.26   0.40   0.00
    23   6     0.03   0.00   0.00     0.02   0.00   0.01    -0.05  -0.10   0.04
    24   1    -0.04   0.02  -0.07    -0.06   0.01  -0.05     0.27   0.20  -0.28
    25   8     0.01  -0.01  -0.01     0.00   0.04   0.02     0.00   0.00   0.00
    26   6     0.09   0.03   0.00    -0.01  -0.04  -0.09     0.01  -0.02  -0.01
    27   1     0.03  -0.06   0.02     0.02  -0.03  -0.04     0.01   0.26   0.18
    28   7    -0.02   0.01  -0.03     0.02   0.00   0.05    -0.01   0.00   0.00
    29   6     0.00   0.04   0.02    -0.01  -0.08  -0.06     0.00   0.01   0.00
    30   8    -0.01  -0.01   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    31   1    -0.08  -0.10  -0.01     0.15   0.17   0.02     0.01   0.01   0.00
    32   1     0.02   0.06   0.04     0.03   0.02  -0.02     0.03   0.40  -0.20
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1    -0.03   0.01  -0.04    -0.01   0.00  -0.01     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.02   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.52  -0.39  -0.02     0.01   0.59   0.15    -0.01   0.04   0.02
    39   1     0.17   0.14  -0.05    -0.24  -0.24   0.03     0.04   0.01  -0.02
    40   1    -0.05  -0.15   0.05     0.15   0.24  -0.08     0.03   0.01   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1461.9155              1479.6330              1480.8931
 Red. masses --      1.2749                 1.2342                 1.2415
 Frc consts  --      1.6054                 1.5921                 1.6042
 IR Inten    --     15.7740                 9.2375                 8.2682
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01  -0.01     0.00   0.00   0.00    -0.01   0.00   0.01
     2   6     0.03   0.03   0.02     0.00   0.00   0.00    -0.01   0.03   0.00
     3   6    -0.10  -0.03  -0.05     0.00   0.00   0.00     0.07   0.01   0.04
     4   1     0.37  -0.11   0.23     0.00   0.00   0.00    -0.26   0.06  -0.15
     5   1     0.26   0.23   0.30     0.00   0.00   0.00    -0.17  -0.11  -0.26
     6   1     0.45   0.17   0.06     0.00   0.00   0.00    -0.34  -0.04  -0.02
     7   6    -0.02  -0.08   0.00     0.00   0.00   0.00    -0.02  -0.11   0.00
     8   1    -0.06   0.29  -0.10     0.00   0.00   0.00    -0.08   0.41  -0.12
     9   1     0.08   0.31   0.12     0.00   0.00   0.00     0.01   0.45   0.17
    10   1     0.18   0.25  -0.05     0.00   0.00   0.00     0.23   0.36  -0.14
    11   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00  -0.01   0.02
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00  -0.02  -0.02     0.00   0.00   0.00    -0.03   0.00  -0.02
    15   1     0.05   0.00   0.01     0.00   0.00   0.00     0.01   0.00   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.02  -0.02  -0.01     0.00   0.00   0.00
    18   1     0.00   0.00  -0.01    -0.21   0.19   0.31     0.00   0.00   0.00
    19   1     0.01  -0.01   0.00    -0.32   0.40   0.06     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.05  -0.08  -0.06     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    22   1    -0.01  -0.01   0.00    -0.24  -0.26   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.04   0.06  -0.03     0.00   0.00   0.00
    24   1    -0.01  -0.01   0.01    -0.19  -0.16   0.20     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
    27   1     0.00  -0.01   0.00     0.02   0.32   0.31     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00  -0.03  -0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.03   0.04   0.00     0.00   0.00   0.00
    32   1     0.00  -0.01   0.01    -0.02  -0.27   0.19     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.12  -0.05  -0.03     0.00   0.00   0.00     0.06  -0.10  -0.02
    35   1     0.02  -0.02  -0.01     0.00   0.00   0.00     0.08  -0.02  -0.07
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    37   1    -0.01   0.00  -0.01     0.00   0.00   0.00    -0.04   0.01  -0.03
    38   1     0.00   0.00   0.00     0.04  -0.05  -0.03     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.02   0.02   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1519.2951              1520.8136              1531.4730
 Red. masses --      2.0202                 2.5016                 1.0412
 Frc consts  --      2.7475                 3.4089                 1.4388
 IR Inten    --    113.6326               170.0101                 0.4277
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.05  -0.16     0.00  -0.01   0.04     0.00   0.00   0.00
     2   6     0.03  -0.03   0.02    -0.01   0.01   0.00     0.00  -0.01   0.00
     3   6     0.00   0.02   0.01     0.00  -0.01   0.00    -0.02   0.01   0.03
     4   1    -0.12   0.03  -0.15     0.03  -0.01   0.04     0.26  -0.08  -0.38
     5   1    -0.04  -0.13   0.11     0.01   0.03  -0.03     0.16   0.28  -0.01
     6   1     0.08  -0.22  -0.04    -0.02   0.05   0.01    -0.14  -0.29  -0.07
     7   6    -0.02   0.00   0.00     0.00   0.00   0.00     0.03  -0.01  -0.03
     8   1     0.01   0.09  -0.07     0.00  -0.02   0.01    -0.29   0.05   0.44
     9   1     0.16  -0.06   0.01    -0.03   0.01   0.00    -0.37  -0.14  -0.12
    10   1     0.03  -0.01   0.11    -0.01   0.00  -0.02     0.24   0.22   0.11
    11   6     0.06  -0.03   0.20    -0.01   0.01  -0.05     0.00   0.00   0.00
    12   8    -0.02   0.00  -0.02     0.00   0.00   0.01     0.00   0.00   0.00
    13   7    -0.01  -0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.19  -0.04   0.09    -0.04   0.01  -0.02    -0.01  -0.01  -0.01
    15   1    -0.09   0.05  -0.14     0.00  -0.01   0.02     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.00   0.00     0.06   0.00  -0.01     0.00   0.00   0.00
    18   1     0.01   0.01   0.03     0.04   0.04   0.16     0.00   0.00   0.00
    19   1     0.02   0.03  -0.01     0.13   0.16  -0.04     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.02  -0.02  -0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.02   0.01     0.00   0.00   0.00
    22   1    -0.07   0.00   0.01    -0.37   0.01   0.06     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.02  -0.01  -0.03     0.00   0.00   0.00
    24   1     0.02   0.01  -0.01     0.09   0.04  -0.05     0.00   0.00   0.00
    25   8     0.00  -0.02  -0.01    -0.01  -0.10  -0.05     0.00   0.00   0.00
    26   6     0.00  -0.02  -0.02     0.01  -0.11  -0.08     0.00   0.00   0.00
    27   1     0.00   0.00  -0.01    -0.01   0.02  -0.06     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.03     0.00   0.00   0.00
    29   6     0.01   0.05   0.02     0.03   0.27   0.12     0.00   0.00   0.00
    30   8     0.00  -0.01   0.00     0.00  -0.03  -0.01     0.00   0.00   0.00
    31   1    -0.05  -0.06  -0.01    -0.28  -0.35  -0.04     0.00   0.00   0.00
    32   1     0.00   0.00   0.07    -0.02   0.02   0.38     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.35   0.28   0.01     0.08  -0.06   0.00     0.02   0.06   0.02
    35   1     0.11  -0.07   0.56    -0.02   0.01  -0.12    -0.01   0.00   0.00
    36   8    -0.02   0.01  -0.07     0.00   0.00   0.02     0.00   0.00   0.00
    37   1    -0.24   0.04  -0.19     0.06  -0.01   0.05     0.00   0.00   0.00
    38   1     0.01   0.08   0.02     0.06   0.43   0.12     0.00   0.00   0.00
    39   1    -0.01  -0.02  -0.01    -0.07  -0.12  -0.03     0.00   0.00   0.00
    40   1     0.02   0.01   0.00     0.11   0.08  -0.02     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1536.5015              1544.3943              1545.9596
 Red. masses --      1.1119                 1.0569                 1.0856
 Frc consts  --      1.5466                 1.4853                 1.5287
 IR Inten    --      8.5143                 4.3928                 0.1556
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.02  -0.03   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00  -0.03   0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.37  -0.10  -0.01     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.08   0.41  -0.39     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.38   0.24   0.05     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.03   0.01  -0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.06   0.16  -0.19     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.38  -0.10   0.02     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.01  -0.15   0.25     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.02     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00  -0.02  -0.02     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.02   0.01  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.03   0.00     0.00   0.00   0.00    -0.06   0.08   0.01
    18   1     0.16   0.09   0.35     0.00   0.00   0.00    -0.30   0.02  -0.19
    19   1     0.39   0.31  -0.11     0.00   0.00   0.00     0.00  -0.22   0.01
    20   6    -0.04  -0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.02
    21   6     0.00  -0.02   0.00     0.00   0.00   0.00     0.02  -0.02  -0.02
    22   1    -0.33   0.33   0.10     0.00   0.00   0.00    -0.38  -0.06   0.05
    23   6     0.03  -0.02   0.00     0.00   0.00   0.00     0.00  -0.02  -0.03
    24   1    -0.14   0.13  -0.36     0.00   0.00   0.00     0.45   0.13   0.01
    25   8     0.00   0.02   0.01     0.00   0.00   0.00     0.00   0.02   0.01
    26   6     0.00   0.03   0.02     0.00   0.00   0.00    -0.01   0.02   0.01
    27   1    -0.01  -0.15  -0.28     0.00   0.00   0.00     0.01   0.25  -0.11
    28   7     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.01  -0.06  -0.03     0.00   0.00   0.00     0.00  -0.04  -0.02
    30   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.06   0.07   0.01     0.00   0.00   0.00     0.06   0.07   0.01
    32   1    -0.01  -0.17   0.21     0.00   0.00   0.00    -0.03   0.31   0.51
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.05   0.06   0.04     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.06   0.02   0.03     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    37   1     0.00   0.00   0.00    -0.03   0.01  -0.02     0.00   0.00   0.00
    38   1    -0.01  -0.08  -0.03     0.00   0.00   0.00     0.02  -0.05  -0.02
    39   1     0.01   0.02   0.00     0.00   0.00   0.00     0.02   0.04   0.02
    40   1    -0.04  -0.03   0.01     0.00   0.00   0.00    -0.01   0.02  -0.01
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1552.1767              1552.4159              1558.2261
 Red. masses --      1.0447                 1.0602                 1.1055
 Frc consts  --      1.4829                 1.5055                 1.5815
 IR Inten    --     16.2322                 6.1338                 5.4752
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00  -0.02   0.03
     2   6     0.01  -0.02  -0.03     0.00   0.00   0.00    -0.04   0.04  -0.01
     3   6     0.02  -0.01  -0.02     0.00   0.00   0.00     0.00   0.03   0.01
     4   1    -0.19   0.06   0.38     0.00   0.00   0.01    -0.11   0.02  -0.31
     5   1    -0.16  -0.22  -0.08     0.00   0.00   0.00     0.09  -0.09   0.31
     6   1     0.09   0.33   0.08     0.00   0.01   0.00     0.15  -0.42  -0.09
     7   6    -0.01   0.00  -0.03     0.00   0.00   0.00    -0.03  -0.01  -0.02
     8   1    -0.27   0.26   0.28    -0.01   0.01   0.00    -0.01   0.30  -0.16
     9   1     0.03  -0.31  -0.11     0.00  -0.01   0.00     0.45  -0.15   0.02
    10   1     0.29   0.10   0.42     0.01   0.00   0.01     0.07  -0.16   0.38
    11   6     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01   0.01  -0.04
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01  -0.02  -0.02     0.00   0.00   0.00    -0.04  -0.01  -0.03
    15   1     0.01   0.01  -0.01     0.00   0.00   0.00     0.04   0.00   0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.10   0.03  -0.01     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.22   0.17   0.25     0.00   0.00   0.00
    19   1    -0.01   0.00   0.00     0.44   0.16  -0.11     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01  -0.04   0.02     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.04  -0.01   0.02     0.00   0.00   0.00
    22   1    -0.01   0.01   0.00     0.25  -0.31  -0.08     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.02   0.02  -0.01     0.00   0.00   0.00
    24   1     0.00   0.00  -0.01     0.13  -0.12   0.33     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.01     0.01   0.15  -0.47     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.02   0.18  -0.16     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.03   0.08  -0.02     0.00   0.00   0.00     0.13  -0.10  -0.01
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.09
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    37   1     0.01   0.00   0.01     0.00   0.00   0.00     0.05  -0.01   0.04
    38   1     0.00   0.00   0.00    -0.05  -0.01   0.01     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.03   0.03  -0.01     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1567.1469              1700.9537              1710.8977
 Red. masses --      1.0544                 1.0910                 1.1088
 Frc consts  --      1.5258                 1.8597                 1.9123
 IR Inten    --     26.9385                95.3344                98.4470
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02  -0.01  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.02   0.03   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.02   0.01   0.03     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.02   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00    -0.02  -0.01  -0.07     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.17   0.49   0.47     0.01   0.03   0.03
    15   1     0.00   0.00   0.00    -0.03  -0.32   0.63    -0.01  -0.02   0.04
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.07  -0.01  -0.05     0.00   0.00   0.00     0.00  -0.01   0.00
    18   1     0.50  -0.08   0.20     0.00   0.00   0.00     0.05  -0.01   0.01
    19   1    -0.08   0.27   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    20   6    -0.02   0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.03   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.03  -0.25  -0.03     0.00   0.00   0.00     0.01   0.00   0.00
    23   6    -0.02  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.35   0.00   0.23     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    26   6     0.00   0.01   0.01     0.00   0.00   0.00     0.02  -0.01   0.00
    27   1    -0.02  -0.44   0.22     0.00   0.00   0.00     0.00  -0.04   0.02
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.07  -0.01
    29   6     0.00  -0.02  -0.01    -0.01   0.00   0.00     0.03   0.01  -0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.01
    31   1     0.03   0.03   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    32   1     0.00   0.32   0.15     0.00   0.00   0.00     0.00   0.00  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.01   0.02   0.01     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.03   0.01   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.03  -0.02  -0.02     0.00   0.00   0.00    -0.02  -0.01   0.01
    39   1    -0.04  -0.04  -0.01     0.00  -0.03  -0.03     0.03   0.53   0.46
    40   1    -0.01  -0.03   0.02     0.01  -0.03   0.02    -0.21   0.57  -0.36
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1772.9666              1814.2380              3110.5882
 Red. masses --      8.3722                 9.7178                 1.0760
 Frc consts  --     15.5057                18.8455                 6.1340
 IR Inten    --   1080.5816               604.7215                 2.5640
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.01    -0.06  -0.01   0.06     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.01   0.02  -0.01     0.00   0.00   0.00
     6   1    -0.01   0.00   0.00    -0.04   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
     9   1     0.00   0.01   0.00    -0.01   0.04   0.01     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.02  -0.01  -0.02     0.00   0.00   0.00
    11   6     0.09   0.00  -0.02     0.70   0.01  -0.11     0.00   0.00   0.00
    12   8    -0.06   0.00   0.01    -0.43  -0.01   0.06     0.00   0.00   0.00
    13   7     0.01   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    14   1     0.00   0.02   0.01    -0.13  -0.10  -0.16     0.00   0.00   0.00
    15   1    -0.05  -0.01   0.03     0.02   0.07  -0.13     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02   0.00   0.00     0.00   0.00   0.00     0.19  -0.06   0.80
    18   1    -0.02   0.01   0.00     0.00   0.00   0.00    -0.04  -0.12   0.06
    19   1     0.01  -0.01   0.00     0.00   0.00   0.00    -0.11   0.01  -0.38
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.03
    21   6    -0.01   0.00   0.01     0.00   0.00   0.00    -0.02   0.01  -0.07
    22   1     0.02  -0.01   0.00     0.00   0.00   0.00    -0.05   0.02  -0.26
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.02
    24   1    -0.05  -0.02   0.02     0.01   0.00   0.00    -0.01   0.04   0.02
    25   8    -0.07  -0.04   0.02     0.01   0.01   0.00     0.00   0.00   0.00
    26   6    -0.06   0.04   0.05     0.01  -0.01  -0.01     0.00  -0.01   0.01
    27   1     0.00   0.00  -0.02     0.00   0.00   0.00     0.14   0.00   0.01
    28   7     0.01   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.59   0.13  -0.26    -0.09  -0.03   0.04     0.00   0.00   0.00
    30   8    -0.35  -0.07   0.15     0.06   0.01  -0.02     0.00   0.00   0.00
    31   1     0.28   0.31   0.01    -0.04  -0.04   0.00     0.00   0.00   0.00
    32   1     0.00  -0.02  -0.03     0.00   0.00   0.00     0.06   0.00   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01  -0.01   0.00     0.05  -0.05   0.02     0.00   0.00   0.00
    35   1     0.00   0.00   0.01    -0.03   0.00   0.01     0.00   0.00   0.00
    36   8    -0.01   0.00   0.00    -0.07   0.00  -0.01     0.00   0.00   0.00
    37   1     0.05  -0.01   0.04     0.35  -0.06   0.24     0.00   0.00   0.00
    38   1     0.00  -0.03  -0.01    -0.01   0.00   0.00    -0.04   0.07  -0.18
    39   1    -0.01  -0.21  -0.18     0.01   0.03   0.02     0.00   0.00   0.00
    40   1     0.02  -0.31   0.17    -0.01   0.04  -0.02     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3112.3958              3112.8697              3116.3241
 Red. masses --      1.0375                 1.0424                 1.0770
 Frc consts  --      5.9217                 5.9513                 6.1627
 IR Inten    --     40.8828                23.9090                22.0538
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.01     0.00   0.00   0.00     0.01   0.02  -0.07
     3   6     0.01   0.01   0.00     0.00   0.00   0.00    -0.02  -0.01   0.00
     4   1    -0.03  -0.17   0.01     0.00   0.00   0.00     0.05   0.28  -0.02
     5   1    -0.12   0.08   0.06     0.00   0.00   0.00     0.19  -0.14  -0.10
     6   1     0.01   0.03  -0.10     0.00   0.00   0.00    -0.01  -0.02   0.08
     7   6     0.02   0.04   0.00     0.00   0.00   0.00     0.00   0.01   0.01
     8   1    -0.53  -0.14  -0.34     0.00   0.00   0.00    -0.15  -0.04  -0.09
     9   1    -0.07  -0.15   0.54     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.34  -0.23  -0.17     0.00   0.00   0.00     0.10  -0.06  -0.04
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.05  -0.02   0.20     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.12   0.33  -0.17     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.16  -0.01   0.57     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.01  -0.03  -0.03     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00  -0.02     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.09   0.03  -0.45     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01  -0.01   0.03     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.05   0.13   0.08     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.38  -0.01  -0.02     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.26  -0.02   0.04     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.02  -0.08     0.00   0.00   0.00    -0.16  -0.20   0.85
    35   1    -0.01  -0.02   0.00     0.00   0.00   0.00     0.02   0.04   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00    -0.01   0.02  -0.05     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3119.5098              3121.6074              3140.3940
 Red. masses --      1.0491                 1.0452                 1.0836
 Frc consts  --      6.0150                 6.0006                 6.2961
 IR Inten    --     53.7995                25.1204                 5.7679
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01  -0.01   0.03     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.04  -0.02  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.12   0.59  -0.04     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.39  -0.27  -0.20     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.04  -0.11   0.40     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.09  -0.03  -0.06     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.02  -0.05   0.16     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.05  -0.03  -0.02     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.09  -0.03   0.38     0.00   0.00   0.00    -0.06   0.02  -0.25
    18   1     0.07   0.20  -0.10     0.00   0.00   0.00    -0.02  -0.05   0.02
    19   1     0.08   0.00   0.28     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.01  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.01   0.00  -0.03     0.00   0.00   0.00     0.01   0.00   0.02
    22   1     0.13  -0.04   0.59     0.00   0.00   0.00     0.00   0.00  -0.03
    23   6     0.02   0.02  -0.03     0.00   0.00   0.00    -0.01   0.00   0.00
    24   1     0.08  -0.22  -0.13     0.00   0.00   0.00    -0.01   0.03   0.02
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.02  -0.03   0.07
    27   1    -0.21  -0.01  -0.01     0.00   0.00   0.00     0.04   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.42   0.04  -0.05     0.00   0.00   0.00     0.09  -0.01   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.07   0.09  -0.37     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.02  -0.04   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.04   0.07  -0.17     0.00   0.00   0.00    -0.21   0.34  -0.87
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3153.8751              3174.3316              3178.4491
 Red. masses --      1.0842                 1.1015                 1.0997
 Frc consts  --      6.3542                 6.5396                 6.5458
 IR Inten    --      3.1919                49.5426                 9.6868
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.08  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.01   0.03   0.00     0.00   0.00   0.00
     5   1     0.02  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.01     0.00   0.01  -0.03     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.06   0.01  -0.07     0.00   0.00   0.00
     8   1    -0.02   0.00  -0.01     0.59   0.17   0.38     0.00   0.00   0.00
     9   1     0.00  -0.01   0.02    -0.10  -0.17   0.56     0.00   0.00   0.00
    10   1    -0.01   0.01   0.00     0.24  -0.18  -0.14     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.03
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09   0.21  -0.09
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.00  -0.34
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.02   0.04
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08  -0.03   0.45
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00  -0.05
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.08   0.04
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.36  -0.01  -0.01
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.67  -0.06   0.07
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.01  -0.05    -0.02  -0.02   0.10     0.00   0.00   0.00
    35   1     0.35   0.93   0.11     0.00   0.01   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.02
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   3181.2058              3184.5758              3189.4057
 Red. masses --      1.1025                 1.0988                 1.1020
 Frc consts  --      6.5737                 6.5657                 6.6047
 IR Inten    --     40.0873                75.4172                37.9152
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
     3   6     0.03  -0.08  -0.02     0.00   0.00   0.00     0.00   0.01  -0.01
     4   1     0.15   0.64  -0.05     0.00   0.00   0.00    -0.02  -0.08   0.00
     5   1    -0.56   0.37   0.29     0.00   0.00   0.00     0.05  -0.03  -0.02
     6   1     0.01   0.00  -0.06     0.00   0.00   0.00    -0.01  -0.02   0.09
     7   6    -0.01   0.00   0.01     0.00   0.00   0.00    -0.06   0.02   0.06
     8   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.06   0.02   0.06
     9   1     0.01   0.02  -0.07     0.00   0.00   0.00     0.06   0.16  -0.51
    10   1     0.06  -0.04  -0.03     0.00   0.00   0.00     0.62  -0.44  -0.30
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.04  -0.01   0.17     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.16  -0.41   0.19     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.14   0.00   0.50     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.03   0.03  -0.06     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00  -0.02     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.05  -0.02   0.29     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.04   0.00  -0.03     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.03   0.06   0.02     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.41   0.01   0.01     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.44  -0.04   0.04     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.02   0.02  -0.09
    35   1     0.00   0.02   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.01  -0.01   0.03     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   3194.6237              3209.9667              3234.3985
 Red. masses --      1.1023                 1.1007                 1.0974
 Frc consts  --      6.6284                 6.6823                 6.7638
 IR Inten    --     45.7237                32.2391                17.1897
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.03   0.03  -0.08     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.05  -0.26   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.25   0.17   0.12     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.08  -0.22   0.86     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.01  -0.02   0.05     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.04   0.03   0.02     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.03
    18   1     0.21   0.60  -0.29     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.02  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.07  -0.05   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.01   0.00   0.05     0.00   0.00   0.00     0.05  -0.02   0.17
    23   6    -0.01   0.00  -0.01     0.00   0.00   0.00     0.04  -0.07  -0.05
    24   1    -0.01   0.02   0.01     0.00   0.00   0.00    -0.29   0.79   0.43
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.70   0.00   0.04     0.00   0.00   0.00    -0.01   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.08  -0.01   0.01     0.00   0.00   0.00    -0.26   0.01  -0.04
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.02  -0.02   0.10     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3598.4266              3603.8864              3671.1803
 Red. masses --      1.0542                 1.0550                 1.0910
 Frc consts  --      8.0428                 8.0734                 8.6631
 IR Inten    --     40.6188                41.1262                72.5732
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.03  -0.05     0.00   0.00   0.00     0.02   0.07  -0.03
    14   1    -0.15  -0.34   0.35    -0.01  -0.01   0.01    -0.27  -0.54   0.61
    15   1     0.09   0.77   0.35     0.00   0.03   0.02    -0.04  -0.45  -0.22
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.03   0.05  -0.01     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.01   0.01   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    39   1    -0.02   0.02  -0.03     0.40  -0.49   0.59     0.00   0.00   0.00
    40   1     0.00   0.01   0.02     0.00  -0.23  -0.44     0.00   0.00   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3677.4704              3876.1142              3887.9912
 Red. masses --      1.0908                 1.0653                 1.0653
 Frc consts  --      8.6918                 9.4299                 9.4880
 IR Inten    --     77.6804               258.8938               226.1541
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.03  -0.04  -0.04     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.02   0.01   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.54   0.57   0.62    -0.01   0.01   0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.01   0.05
    37   1     0.00   0.00   0.00     0.00   0.00   0.01     0.51   0.17  -0.84
    38   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.23   0.29  -0.32     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.03  -0.43  -0.76     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number 17 and mass  34.96885
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Molecular mass:   332.05641 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3297.033439754.79132**********
           X            0.99985  -0.01210  -0.01247
           Y            0.01233   0.99976   0.01811
           Z            0.01225  -0.01826   0.99976
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02627     0.00888     0.00776
 Rotational constants (GHZ):           0.54738     0.18501     0.16166
 Zero-point vibrational energy     915106.9 (Joules/Mol)
                                  218.71580 (Kcal/Mol)
 Warning -- explicit consideration of  36 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     35.23    45.77    50.69    65.70    78.93
          (Kelvin)            113.68   131.99   142.11   170.94   189.79
                              206.43   226.57   254.57   287.23   294.64
                              309.59   332.60   345.49   359.91   385.74
                              392.98   408.00   428.10   454.95   514.70
                              535.71   579.44   595.03   661.52   672.30
                              775.24   796.14   810.89   824.17   858.87
                              863.50   920.82   958.73  1006.69  1020.06
                             1098.48  1112.60  1228.81  1269.70  1323.98
                             1328.12  1397.98  1401.11  1446.79  1449.41
                             1457.30  1460.27  1583.26  1593.06  1660.71
                             1671.77  1677.63  1716.58  1748.52  1772.96
                             1775.12  1788.84  1811.73  1831.79  1844.14
                             1847.47  1933.18  1940.99  2013.01  2027.51
                             2042.16  2065.36  2067.61  2082.86  2102.51
                             2103.37  2128.86  2130.67  2185.92  2188.11
                             2203.45  2210.68  2222.04  2224.29  2233.23
                             2233.58  2241.94  2254.77  2447.29  2461.60
                             2550.90  2610.28  4475.44  4478.04  4478.72
                             4483.69  4488.27  4491.29  4518.32  4537.72
                             4567.15  4573.07  4577.04  4581.89  4588.84
                             4596.35  4618.42  4653.57  5177.33  5185.18
                             5282.00  5291.05  5576.86  5593.95
 
 Zero-point correction=                           0.348546 (Hartree/Particle)
 Thermal correction to Energy=                    0.370864
 Thermal correction to Enthalpy=                  0.371808
 Thermal correction to Gibbs Free Energy=         0.294704
 Sum of electronic and zero-point Energies=          -2904.757258
 Sum of electronic and thermal Energies=             -2904.734940
 Sum of electronic and thermal Enthalpies=           -2904.733996
 Sum of electronic and thermal Free Energies=        -2904.811099
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  232.720             79.786            162.278
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.295
 Rotational               0.889              2.981             34.239
 Vibrational            230.943             73.824             83.365
 Vibration     1          0.593              1.985              6.233
 Vibration     2          0.594              1.983              5.713
 Vibration     3          0.594              1.982              5.511
 Vibration     4          0.595              1.979              4.997
 Vibration     5          0.596              1.976              4.634
 Vibration     6          0.600              1.963              3.915
 Vibration     7          0.602              1.955              3.623
 Vibration     8          0.604              1.950              3.478
 Vibration     9          0.609              1.934              3.120
 Vibration    10          0.612              1.921              2.918
 Vibration    11          0.616              1.910              2.757
 Vibration    12          0.621              1.894              2.580
 Vibration    13          0.628              1.871              2.361
 Vibration    14          0.638              1.840              2.136
 Vibration    15          0.640              1.833              2.090
 Vibration    16          0.645              1.818              1.999
 Vibration    17          0.653              1.793              1.870
 Vibration    18          0.657              1.779              1.802
 Vibration    19          0.663              1.763              1.730
 Vibration    20          0.673              1.732              1.608
 Vibration    21          0.676              1.723              1.576
 Vibration    22          0.682              1.704              1.512
 Vibration    23          0.691              1.678              1.431
 Vibration    24          0.703              1.643              1.330
 Vibration    25          0.733              1.559              1.132
 Vibration    26          0.744              1.529              1.070
 Vibration    27          0.768              1.464              0.953
 Vibration    28          0.777              1.441              0.914
 Vibration    29          0.818              1.339              0.767
 Vibration    30          0.825              1.323              0.745
 Vibration    31          0.894              1.164              0.568
 Vibration    32          0.909              1.132              0.537
 Vibration    33          0.919              1.110              0.517
 Vibration    34          0.929              1.090              0.499
 Vibration    35          0.955              1.038              0.455
 Vibration    36          0.958              1.031              0.449
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.279034-135       -135.554343       -312.125410
 Total V=0       0.582457D+25         24.765264         57.024127
 Vib (Bot)       0.864825-151       -151.063072       -347.835577
 Vib (Bot)    1  0.845920D+01          0.927329          2.135255
 Vib (Bot)    2  0.650829D+01          0.813467          1.873077
 Vib (Bot)    3  0.587521D+01          0.769023          1.770741
 Vib (Bot)    4  0.452923D+01          0.656024          1.510551
 Vib (Bot)    5  0.376645D+01          0.575933          1.326134
 Vib (Bot)    6  0.260701D+01          0.416142          0.958203
 Vib (Bot)    7  0.224061D+01          0.350367          0.806750
 Vib (Bot)    8  0.207833D+01          0.317715          0.731567
 Vib (Bot)    9  0.172056D+01          0.235669          0.542649
 Vib (Bot)   10  0.154473D+01          0.188853          0.434850
 Vib (Bot)   11  0.141590D+01          0.151032          0.347763
 Vib (Bot)   12  0.128479D+01          0.108833          0.250597
 Vib (Bot)   13  0.113638D+01          0.055523          0.127847
 Vib (Bot)   14  0.998943D+00         -0.000459         -0.001058
 Vib (Bot)   15  0.971873D+00         -0.012390         -0.028530
 Vib (Bot)   16  0.921105D+00         -0.035691         -0.082181
 Vib (Bot)   17  0.851580D+00         -0.069775         -0.160662
 Vib (Bot)   18  0.816523D+00         -0.088032         -0.202701
 Vib (Bot)   19  0.780164D+00         -0.107814         -0.248251
 Vib (Bot)   20  0.721552D+00         -0.141732         -0.326350
 Vib (Bot)   21  0.706442D+00         -0.150924         -0.347515
 Vib (Bot)   22  0.676708D+00         -0.169599         -0.390515
 Vib (Bot)   23  0.640026D+00         -0.193802         -0.446246
 Vib (Bot)   24  0.595840D+00         -0.224871         -0.517784
 Vib (Bot)   25  0.513133D+00         -0.289770         -0.667221
 Vib (Bot)   26  0.488179D+00         -0.311421         -0.717074
 Vib (Bot)   27  0.441687D+00         -0.354886         -0.817155
 Vib (Bot)   28  0.426652D+00         -0.369926         -0.851786
 Vib (Bot)   29  0.370003D+00         -0.431795         -0.994244
 Vib (Bot)   30  0.361801D+00         -0.441530         -1.016660
 Vib (Bot)   31  0.294371D+00         -0.531106         -1.222916
 Vib (Bot)   32  0.282696D+00         -0.548681         -1.263385
 Vib (Bot)   33  0.274800D+00         -0.560983         -1.291711
 Vib (Bot)   34  0.267927D+00         -0.571983         -1.317040
 Vib (Bot)   35  0.250926D+00         -0.600454         -1.382597
 Vib (Bot)   36  0.248755D+00         -0.604228         -1.391286
 Vib (V=0)       0.180524D+10          9.256535         21.313960
 Vib (V=0)    1  0.897396D+01          0.952984          2.194327
 Vib (V=0)    2  0.702747D+01          0.846799          1.949826
 Vib (V=0)    3  0.639644D+01          0.805939          1.855742
 Vib (V=0)    4  0.505674D+01          0.703871          1.620722
 Vib (V=0)    5  0.429950D+01          0.633418          1.458498
 Vib (V=0)    6  0.315452D+01          0.498934          1.148837
 Vib (V=0)    7  0.279572D+01          0.446494          1.028091
 Vib (V=0)    8  0.263763D+01          0.421214          0.969882
 Vib (V=0)    9  0.229174D+01          0.360165          0.829310
 Vib (V=0)   10  0.212364D+01          0.327080          0.753130
 Vib (V=0)   11  0.200159D+01          0.301374          0.693940
 Vib (V=0)   12  0.187865D+01          0.273847          0.630556
 Vib (V=0)   13  0.174151D+01          0.240927          0.554755
 Vib (V=0)   14  0.161709D+01          0.208734          0.480627
 Vib (V=0)   15  0.159295D+01          0.202202          0.465587
 Vib (V=0)   16  0.154806D+01          0.189789          0.437004
 Vib (V=0)   17  0.148752D+01          0.172462          0.397108
 Vib (V=0)   18  0.145745D+01          0.163593          0.376688
 Vib (V=0)   19  0.142664D+01          0.154314          0.355320
 Vib (V=0)   20  0.137786D+01          0.139205          0.320531
 Vib (V=0)   21  0.136548D+01          0.135286          0.311508
 Vib (V=0)   22  0.134139D+01          0.127554          0.293705
 Vib (V=0)   23  0.131218D+01          0.117993          0.271689
 Vib (V=0)   24  0.127783D+01          0.106474          0.245166
 Vib (V=0)   25  0.121645D+01          0.085095          0.195939
 Vib (V=0)   26  0.119880D+01          0.078746          0.181319
 Vib (V=0)   27  0.116715D+01          0.067126          0.154564
 Vib (V=0)   28  0.115729D+01          0.063443          0.146082
 Vib (V=0)   29  0.112201D+01          0.049999          0.115126
 Vib (V=0)   30  0.111717D+01          0.048120          0.110800
 Vib (V=0)   31  0.108022D+01          0.033512          0.077164
 Vib (V=0)   32  0.107438D+01          0.031159          0.071747
 Vib (V=0)   33  0.107054D+01          0.029603          0.068163
 Vib (V=0)   34  0.106726D+01          0.028271          0.065096
 Vib (V=0)   35  0.105943D+01          0.025073          0.057733
 Vib (V=0)   36  0.105846D+01          0.024675          0.056816
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.237833D+09          8.376273         19.287081
 Rotational      0.678306D+07          6.831426         15.729939
 
                                                       Val_RS_Trans_Neu_CuCl_3
                                                             IR Spectrum
 
     33     33333333333333333333         11111111111111111111111111111111111111111111                                                
     88     66652211111111111111         877755555555554444444443332222222211111100009999887777666555554444333222222222211111        
     87     77093198887754221111         17106555443321886643310944887543319665001100772285760064097653661075198765431007543199754332
     86     71484059518440206321         43117822647119102187599994423934253624705376423024339060073439704328684380015507732992956524
 
     XX     XXXXXXXXXXXXXXXXXXXX         XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX                                  XXXX        XX            XXX X XXXX   X          XXXX                                      
     XX                                  XX          X                 X  X X                XX                                      
     XX                                  XX                                 X                                                        
      X                                  XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000694    0.000000780   -0.000002743
      2        6           0.000000424   -0.000001673   -0.000001161
      3        6          -0.000000101   -0.000004491   -0.000002938
      4        1          -0.000000637   -0.000004545   -0.000005674
      5        1           0.000000312   -0.000004068   -0.000001731
      6        1           0.000000800   -0.000007628   -0.000002067
      7        6           0.000001932   -0.000001721    0.000002826
      8        1           0.000001099    0.000000722    0.000005241
      9        1           0.000001786   -0.000004848    0.000004393
     10        1           0.000001460   -0.000001030    0.000004591
     11        6          -0.000000335   -0.000001574    0.000003165
     12        8          -0.000000786   -0.000003952   -0.000002005
     13        7          -0.000001289    0.000000943   -0.000006257
     14        1          -0.000002617    0.000002889   -0.000006837
     15        1          -0.000000578    0.000003609   -0.000002240
     16       29          -0.000000156    0.000000649   -0.000003576
     17        1          -0.000001563    0.000005740    0.000001304
     18        1          -0.000001459    0.000002516   -0.000005169
     19        1           0.000001833   -0.000001282   -0.000002335
     20        6          -0.000000542    0.000001455   -0.000000997
     21        6          -0.000000064    0.000003247    0.000003307
     22        1           0.000002412   -0.000001448    0.000005228
     23        6           0.000001079    0.000001835    0.000005868
     24        1           0.000001564    0.000003291    0.000008193
     25        8           0.000001062    0.000004447    0.000008192
     26        6          -0.000000588    0.000002000    0.000004522
     27        1          -0.000000460    0.000002593   -0.000000756
     28        7           0.000001597   -0.000001398    0.000003532
     29        6           0.000000731    0.000002254   -0.000000537
     30        8          -0.000000936    0.000003492   -0.000001084
     31        1           0.000001109    0.000006434    0.000009298
     32        1           0.000000841    0.000003111    0.000005832
     33       17          -0.000001641    0.000002260   -0.000007629
     34        1          -0.000000875    0.000000686   -0.000001712
     35        1          -0.000000336   -0.000001828   -0.000006107
     36        8          -0.000000057   -0.000007799   -0.000001350
     37        1           0.000001027   -0.000010730   -0.000001638
     38        1          -0.000000860    0.000000882    0.000002672
     39        1          -0.000004004    0.000004753   -0.000007524
     40        1          -0.000000488   -0.000000571   -0.000004098
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000010730 RMS     0.000003496
 Red2BG is reusing G-inverse.
 Leave Link  716 at Fri Aug  6 14:21:36 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0322\Freq\UBHandHLYP\6-311++G(d,p)\C10H22Cl1Cu1N2O4(1
 +,2)\ACF6\06-Aug-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Val_RS_Trans_
 Neu_CuCl_3\\1,2\C,-2.7933563783,0.1465157046,0.0840034203\C,-3.9848813
 744,-0.7573898488,0.4636326554\C,-5.2553356915,-0.4249980286,-0.311266
 6986\H,-5.4900879517,0.6334557034,-0.245549019\H,-6.0887711285,-0.9772
 781565,0.1111729958\H,-5.1714005987,-0.6915187852,-1.3577679583\C,-3.6
 496445969,-2.2435998172,0.384225463\H,-2.7605835457,-2.5040999842,0.95
 23705837\H,-3.4982352275,-2.5597799403,-0.6438150778\H,-4.469437052,-2
 .826463694,0.7903332596\C,-2.0943011367,-0.190303302,-1.2173424502\O,-
 0.8929187202,-0.2012193614,-1.3350653981\N,-1.7695745782,0.2008949115,
 1.1435798586\H,-2.0806412925,0.8304008821,1.8671865711\H,-1.6702020831
 ,-0.7053343685,1.5791642237\Cu,0.0623731471,0.7494157555,0.4818175355\
 H,4.4532380496,-0.2174980313,0.8838728844\H,4.4185238272,1.8651376409,
 -0.4510523104\H,4.4650981126,0.9292802952,-1.9420533378\C,4.7484104338
 ,0.9313033452,-0.8921281561\C,4.2027410532,-0.300405893,-0.1722338764\
 H,4.6563336422,-1.6359858964,-1.8089152399\C,4.8697679378,-1.549032096
 9,-0.7460064927\H,4.5492828507,-2.4583915853,-0.257923571\O,2.58644436
 35,-2.4023121117,0.9720004444\C,2.6641392817,-0.370688316,-0.291469020
 9\H,5.8317801249,0.9202392087,-0.8436219314\N,1.9738824065,0.925273919
 8,-0.1658663526\C,1.9725379174,-1.2963174787,0.6892437872\O,0.88231965
 62,-1.0266160598,1.1561132913\H,2.0556721098,-2.9380817664,1.568202784
 4\H,5.9455003877,-1.4669677255,-0.6312144319\Cl,-0.4078484252,2.984079
 4128,0.3869462883\H,-4.1763193509,-0.5116204147,1.5059645724\H,-3.1585
 656011,1.16078288,-0.0530587914\O,-2.9049007103,-0.4208160389,-2.21674
 67009\H,-2.4001589074,-0.5853671782,-3.0171042016\H,2.4123974288,-0.76
 98484786,-1.2724172707\H,2.4428674999,1.5114899968,0.509827338\H,2.005
 6921204,1.4275227019,-1.0388476691\\Version=ES64L-G09RevD.01\State=2-A
 \HF=-2905.1058036\S2=0.753119\S2-1=0.\S2A=0.750008\RMSD=2.381e-09\RMSF
 =3.496e-06\ZeroPoint=0.3485458\Thermal=0.3708635\Dipole=0.9209538,-3.2
 206056,0.4266509\DipoleDeriv=0.2356579,0.1435633,0.2822364,0.0610777,0
 .1132363,-0.0732661,0.4298943,0.0882803,0.3475403,0.246184,0.0213126,-
 0.0883444,0.0725526,0.227957,-0.0377197,-0.0668169,-0.046267,0.0903033
 ,0.0044973,-0.0204013,-0.0567289,-0.0398559,0.052695,0.0150113,0.00652
 17,0.0340062,0.0849742,0.041397,0.0374415,-0.0302724,0.0916422,-0.1921
 617,-0.000575,-0.0254658,-0.0223345,0.076407,-0.1263669,-0.0932693,0.0
 388072,-0.1160913,0.0182997,0.0659712,0.073256,0.0653759,0.0414407,0.0
 782801,0.0336184,0.0257003,0.0218836,0.0710595,-0.0698333,-0.0438563,-
 0.0461216,-0.114541,-0.009789,0.0010325,0.0141725,-0.0183365,-0.037229
 1,0.0066244,0.0228175,0.0323743,0.1187041,-0.1261055,0.0794046,-0.1359
 192,0.0530943,0.0341374,0.0024087,-0.1395034,0.0253918,0.0079255,0.086
 8282,0.0262688,0.0274688,0.0254108,0.0370802,-0.0214914,0.0381997,-0.0
 923527,-0.1393595,-0.0648773,-0.1249364,0.0809266,-0.0940122,-0.021594
 2,0.0375909,0.0718518,0.0520243,0.0644384,2.5192518,0.2456326,0.424912
 6,0.0303499,0.4958822,0.2883948,0.2704203,0.240088,1.6959762,-2.025893
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 My opinions may have changed, but not the fact that I am right.
                       -- Ashleigh Brilliant
 Job cpu time:       2 days 16 hours 40 minutes 41.1 seconds.
 File lengths (MBytes):  RWF=   2875 Int=      0 D2E=      0 Chk=     47 Scr=      2
 Normal termination of Gaussian 09 at Fri Aug  6 14:21:37 2021.
